ChemSpider 2D Image | 1-(4-Chlorobenzyl)-2-(4-chlorophenyl)-1H-benzimidazole | C20H14Cl2N2

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

  • Molecular FormulaC20H14Cl2N2
  • Average mass353.245 Da
  • Monoisotopic mass352.053406 Da
  • ChemSpider ID4365631

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

1-(4-Chlorbenzyl)-2-(4-chlorphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2-(4-chlorophenyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-2-(4-chlorophényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]- [ACD/Index Name]
1-(4-chlorobenzyl)-2-(4-chlorophenyl)-1H-1,3-benzimidazole
1-(4-Chloro-benzyl)-2-(4-chloro-phenyl)-1H-benzoimidazole
1h-benzo[d]imidazole,2-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-
2‐(4‐chlorophenyl)‐1‐[(4‐chlorophenyl)methyl]‐1,3‐ benzodiazole (B2)
2-(4-Chlorophenyl)-1-[(4-chlorophenyl)methyl]-1H-benzimidazole
2-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01827167 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.0±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 6.21
    ACD/BCF (pH 5.5): 30584.39
    ACD/KOC (pH 5.5): 55684.98
    ACD/LogD (pH 7.4): 6.24
    ACD/BCF (pH 7.4): 32233.50
    ACD/KOC (pH 7.4): 58687.50
    Polar Surface Area: 18 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 274.6±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-011  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  0.01531
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -5.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2145
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0053  (months      )
   Biowin4 (Primary Survey Model) :   3.0074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2835
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1210
 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):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  0.783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6730 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.61E+005
      Log Koc:  5.881 

 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 = 4.338 (BCF = 2.177e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+004  hours   (1724 days)
    Half-Life from Model Lake : 4.515E+005  hours   (1.881E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0415          5.17         1000       
   Water     1.84            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

    Click to predict properties on the Chemicalize site


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