ChemSpider 2D Image | 1,3-Dibenzyl-5-chloro-1,3-dihydro-benzoimidazol-2-one | C21H17ClN2O

1,3-Dibenzyl-5-chloro-1,3-dihydro-benzoimidazol-2-one

  • Molecular FormulaC21H17ClN2O
  • Average mass348.826 Da
  • Monoisotopic mass348.102936 Da
  • ChemSpider ID586344

More details:

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

1,3-Dibenzyl-5-chlor-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dibenzyl-5-chloro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Dibenzyl-5-chloro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1,3-Dibenzyl-5-chloro-1,3-dihydro-benzoimidazol-2-one
2H-Benzimidazol-2-one, 5-chloro-1,3-dihydro-1,3-bis(phenylmethyl)- [ACD/Index Name]
1,3-bisbenzyl-5-chloro-3-hydrobenzimidazol-2-one
1,3-dibenzyl-5-chlorobenzimidazol-2-one
5357-09-5 [RN]
55327-71-4 [RN]
MFCD00693580

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

BAS 00188782 [DBID]
ZINC00035509 [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: 513.4±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.3±29.8 °C
    Index of Refraction: 1.674
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3360.35
    ACD/KOC (pH 5.5): 11635.34
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3360.37
    ACD/KOC (pH 7.4): 11635.42
    Polar Surface Area: 24 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 265.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.785
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067845 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -8.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.4503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3352
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0682
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  5.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7877 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.056E+005
      Log Koc:  5.485 

 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 = 2.820 (BCF = 661)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+007  hours   (1.18E+006 days)
    Half-Life from Model Lake :  3.09E+008  hours   (1.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00319         3.23         1000       
   Water     9.94            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.75            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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