InChI=1/H3N/h1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	217
Empirical Formula:	H₃N
Molecular Weight:	17.0305
Nominal Mass:	17 Da
Average Mass:	17.0305 Da
Monoisotopic Mass:	17.026549 Da

Systematic Name:

ammonia

SMILES:

N Copy

InChI:

InChI=1/H3N/h1H3 Copy

InChIKey:

QGZKDVFQNNGYKY-UHFFFAOYAF

Std. InChI:

InChI=1S/H3N/h1H3 Copy

Std. InChIKey:

QGZKDVFQNNGYKY-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: -72

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: -28F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: NA (Gas)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: -108F

No description available

Specific Gravity: 0.890

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 34%

No description available

Ionization Potential: 10.18 eV

No description available

Vapor Pressure: 8.5 atm

No description available

miscellaneous

Appearance: Colorless gas with a pungent, suffocating odor. [Note: Shipped as a liquefied compressed gas. Easily liquefied under pressure.]

Visual appearance of the given substance.

Safety: DANGER: CORROSIVE, burns skin and eyes

See Chemical Safety

First Aid: Eye: Irrigate immediately (solution/liquid) Skin: Water flush immediately (solution/liquid) Breathing: Respiratory support Swallow: Medical attention immediately (solution)

No description available

Exposure Routes: inhalation, ingestion (solution), skin and/or eye contact (solution/liquid)

No description available

Symptoms: Irritation eyes, nose, throat; dyspnea (breathing difficulty), wheezing, chest pain; pulmonary edema; pink frothy sputum; skin burns, vesiculation; liquid: frostbite

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Strong oxidizers, acids, halogens, salts of silver & zinc [Note: Corrosive to copper & galvanized surfaces.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated (solution) Remove: When wet or contaminated (solution) Change: No recommendation Provide: Eyewash (>10%), Quick drench (>10%)

No description available

Exposure Limits: NIOSH REL : TWA 25 ppm (18 mg/m 3 ) ST 35 ppm (27 mg/m 3 ) OSHA PEL ?: TWA 50 ppm (35 mg/m 3 )

No description available

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	1	#H bond donors:	3
#Freely Rotating Bonds:	0	Polar Surface Area:	3.24 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	23.33 kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	5990 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.23
    Log Kow (Exper. database match) =  -1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  3.81 deg C
    BP  (exp database):  101.42 deg C
    VP  (exp database):  2.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.82e+005 mg/L (24 deg C)
        Exper. Ref:  DEAN,JA (1985)
     Water Sol (Exper. database match) =  3740 mg/L (21 deg C)
        Exper. Ref:  VANABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30231 mg/L
    Wat Sol (Exper. database match) =  482000.00
       Exper. Ref:  DEAN,JA (1985)
    Wat Sol (Exper. database match) =  3740.00
       Exper. Ref:  VANABLE,CS & FUWA,T (1922)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.888E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.38  (exp database)
  Log Kaw used:  -3.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7394
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6522
   Biowin6 (MITI Non-Linear Model):   0.9080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3984
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75E+003 Pa (20.6 mm Hg)
  Log Koa (Koawin est  ): 2.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-009 
       Octanol/air (Koa) model:  7.26E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-008 
       Mackay model           :  8.74E-008 
       Octanol/air (Koa) model:  5.81E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      161.5  hours   (6.727 days)
    Half-Life from Model Lake :      161.5  hours   (6.727 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.76            1e+005       1000       
   Water     44.4            360          1000       
   Soil      46.8            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 381 hr

MeSH

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