InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)

Inherent Properties, Identifiers and References

ChemSpider ID:	194
Empirical Formula:	C₅H₁₄N₄
Molecular Weight:	130.1915
Nominal Mass:	130 Da
Average Mass:	130.1915 Da
Monoisotopic Mass:	130.121846 Da

Systematic Name:

2-(4-aminobutyl)guanidine

SMILES:

N(=C(\N)N)\CCCCN Copy

InChI:

InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) Copy

InChIKey:

QYPPJABKJHAVHS-UHFFFAOYAX

Std. InChI:

InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) Copy

Std. InChIKey:

QYPPJABKJHAVHS-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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(4-aminobutyl)-Guanidine

1-(4-Aminobutyl)guanidin

1-(4-Aminobutyl)guanidine

1-Amino-4-guanidinobutane

2-(4-Aminobutyl)guanidin

2-(4-aminobutyl)guanidine

4-(Aminobutyl)guanidine

4-Guanidino-1-butanamine

Guanidine, (4-aminobutyl)-

guanidine, N''-(4-aminobutyl)-

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AI3-51851

bmse000063

C00179

CHEBI:17431

DivK1c_006596

KBio1_001540

KBio2_002136

KBio2_002550

KBio2_004704

KBio2_005118

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	-1.04	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	-5.14	ACD/LogD (pH 7.4):	-5.13
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	6
#Freely Rotating Bonds:	5	Polar Surface Area:	22.08 Å²
Index of Refraction:	1.55	Molar Refractivity:	34.38 cm³
Molar Volume:	107.8 cm³	Polarizability:	13.63 10^-24cm³
Surface Tension:	51.3 dyne/cm	Density:	1.2 g/cm³
Flash Point:	124 °C	Enthalpy of Vaporization:	52.02 kJ/mol
Boiling Point:	281.4 °C at 760 mmHg	Vapour Pressure:	0.00357 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    Subcooled liquid VP: 0.0335 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.671e+005
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.930E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5558
   Biowin6 (MITI Non-Linear Model):   0.5500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1173
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 11.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  0.0403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6589 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.2
      Log Koc:  2.521 

 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: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.387E+010  hours   (2.245E+009 days)
    Half-Life from Model Lake : 5.877E+011  hours   (2.449E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92e-007       3.3          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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