ChemSpider 2D Image | 1-(1H-Benzimidazol-2-yl)-3-methyl-1-butanamine | C12H17N3

1-(1H-Benzimidazol-2-yl)-3-methyl-1-butanamine

  • Molecular FormulaC12H17N3
  • Average mass203.283 Da
  • Monoisotopic mass203.142242 Da
  • ChemSpider ID10824186

More details:

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

1-(1H-1,3-benzodiazol-2-yl)-3-methylbutan-1-amine
1-(1H-Benzimidazol-2-yl)-3-methyl-1-butanamin [German] [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-3-methyl-1-butanamine [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)-3-méthyl-1-butanamine [French] [ACD/IUPAC Name]
1-(1H-benzimidazol-2-yl)-3-methylbutan-1-amine
1H-Benzimidazole-2-methanamine, α-(2-methylpropyl)- [ACD/Index Name]
60603-60-3 [RN]
(R)-(+)-2-(α-(i-butyl)methanamine)-1H-benzimidazole
(S)-(-)-2-(A-(I-BUTYL)METHANAMINE)-1H-BENZIMIDAZOLE (S)-I-BU-BIMAH
1-(1 H -Benzoimidazol-2-yl)-3-methyl-butylamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 385.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 215.4±10.4 °C
    Index of Refraction: 1.615
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 3.03
    ACD/KOC (pH 7.4): 45.82
    Polar Surface Area: 55 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 182.2±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.18E-006 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):  1.314e+004
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2376.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8046
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3657
 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):  0.000691 Pa (5.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00434 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.258 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7343 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2207
      Log Koc:  3.344 

 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 = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.471E+006  hours   (2.696E+005 days)
    Half-Life from Model Lake : 7.059E+007  hours   (2.941E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00302         1.93         1000       
   Water     25.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


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