ChemSpider 2D Image | N-(4-Ethylbenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine | C20H25N3

N-(4-Ethylbenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine

  • Molecular FormulaC20H25N3
  • Average mass307.433 Da
  • Monoisotopic mass307.204834 Da
  • ChemSpider ID13120077

More details:

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

1H-Benzimidazol-5-amine, 1-(1,1-dimethylethyl)-N-[(4-ethylphenyl)methyl]- [ACD/Index Name]
N-(4-Ethylbenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Ethylbenzyl)-1-(2-methyl-2-propanyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
N-(4-Éthylbenzyl)-1-(2-méthyl-2-propanyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
(1-tert-Butyl-1H-benzoimidazol-5-yl)-(4-ethyl-benzyl)-amine
(1-tert-butylbenzimidazol-5-yl)-(4-ethylbenzyl)amine
1-tert-butyl-N-(4-ethylbenzyl)-1H-benzimidazol-5-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 472.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±26.5 °C
Index of Refraction: 1.580
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 195.08
ACD/KOC (pH 5.5): 715.23
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2345.03
ACD/KOC (pH 7.4): 8597.68
Polar Surface Area: 30 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 37.6±7.0 dyne/cm
Molar Volume: 291.1±7.0 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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  0.3865
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2382
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0978  (months      )
   Biowin4 (Primary Survey Model) :   3.0738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9868
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1921 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.328E+005
      Log Koc:  5.367 

 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 = 3.320 (BCF = 2089)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.111E+005  hours   (2.546E+004 days)
    Half-Life from Model Lake : 6.666E+006  hours   (2.778E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.015           1.19         1000       
   Water     6.65            1.44e+003    1000       
   Soil      60.8            2.88e+003    1000       
   Sediment  32.5            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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