ChemSpider 2D Image | 4-(3-Aminopropyl)-1H-imidazol-2-amine | C6H12N4

4-(3-Aminopropyl)-1H-imidazol-2-amine

  • Molecular FormulaC6H12N4
  • Average mass140.186 Da
  • Monoisotopic mass140.106201 Da
  • ChemSpider ID9019755

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Imidazole-4-propanamine, 2-amino- [ACD/Index Name]
202391-71-7 [RN]
4-(3-Aminopropyl)-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
4-(3-Aminopropyl)-1H-imidazol-2-amine [ACD/IUPAC Name]
4-(3-Aminopropyl)-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
4-(3-Amino-propyl)-1H-imidazol-2-ylamine
4-(3-aminopropyl)-2-aminoimidazole
4-(3-AMINOPROPYL)-3H-IMIDAZOL-2-AMINE
MFCD11112122 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 376.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 209.6±15.6 °C
Index of Refraction: 1.618
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.98
ACD/LogD (pH 5.5): -4.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 116.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 4.19E-005 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):  1e+006
       log Kow used: -0.24 (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
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.6895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2220
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5703
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00559 Pa (4.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.8015 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.05
      Log Koc:  1.323 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+009  hours   (1.086E+008 days)
    Half-Life from Model Lake : 2.843E+010  hours   (1.185E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.79e-006       1.42         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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