ChemSpider 2D Image | 2-(4-Chlorobenzyl)-1-(2-phenylethyl)-1H-benzimidazole | C22H19ClN2

2-(4-Chlorobenzyl)-1-(2-phenylethyl)-1H-benzimidazole

  • Molecular FormulaC22H19ClN2
  • Average mass346.853 Da
  • Monoisotopic mass346.123688 Da
  • ChemSpider ID11979948

More details:

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

1H-Benzimidazole, 2-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)- [ACD/Index Name]
2-(4-Chlorbenzyl)-1-(2-phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-1-(2-phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Chlorobenzyl)-1-(2-phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 549.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 286.3±28.2 °C
Index of Refraction: 1.627
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 5430.08
ACD/KOC (pH 5.5): 13091.66
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11828.26
ACD/KOC (pH 7.4): 28517.38
Polar Surface Area: 18 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 297.4±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  0.008613
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.684E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6374
   Biowin2 (Non-Linear Model)     :   0.2731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0984  (months      )
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2687
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8062
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 12.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2024 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+006
      Log Koc:  6.195 

 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 = 4.598 (BCF = 3.962e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+004  hours   (821.7 days)
    Half-Life from Model Lake : 2.153E+005  hours   (8970 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0232          2.59         1000       
   Water     1.6             1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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