ChemSpider 2D Image | N-(4-Isopropylbenzyl)-1-phenyl-1H-benzimidazol-5-amine | C23H23N3


  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID804302

More details:

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

1H-Benzimidazol-5-amine, N-[[4-(1-methylethyl)phenyl]methyl]-1-phenyl- [ACD/Index Name]
N-(4-Isopropylbenzyl)-1-phenyl-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-1-phenyl-1H-benzimidazol-5-amine [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)-1-phényl-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]

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

ZINC00509450 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 535.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.6±27.9 °C
Index of Refraction: 1.621
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 5602.76
ACD/KOC (pH 5.5): 14593.38
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9077.49
ACD/KOC (pH 7.4): 23643.93
Polar Surface Area: 30 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 307.1±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-011  (Modified Grain method)
    Subcooled liquid VP: 4.55E-009 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):  0.1422
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.2025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4192
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7120
 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):  6.07E-007 Pa (4.55E-009 mm Hg)
  Log Koa (Koawin est  ): 16.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.1785 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+006
      Log Koc:  6.289 

 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 = 3.529 (BCF = 3384)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.678E+009  hours   (2.783E+008 days)
    Half-Life from Model Lake : 7.285E+010  hours   (3.036E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.000234        1.17         1000       
   Water     5.52            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 2.73e+003 hr


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