ChemSpider 2D Image | 1,2-Dibenzyl-1H-benzimidazole | C21H18N2

1,2-Dibenzyl-1H-benzimidazole

  • Molecular FormulaC21H18N2
  • Average mass298.381 Da
  • Monoisotopic mass298.147003 Da
  • ChemSpider ID1131642

More details:

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

1,2-Dibenzyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1,2-Dibenzyl-1H-benzimidazole [ACD/IUPAC Name]
1,2-Dibenzyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1,2-Dibenzyl-1H-benzoimidazole
1H-Benzimidazole, 1,2-bis(phenylmethyl)- [ACD/Index Name]
1,2-bisbenzylbenzimidazole
1,2-dibenzyl-1H-1,3-benzodiazole
1,2-Dibenzyl-1H-benzo[d]imidazole
1,2-dibenzylbenzimidazole
22492-49-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-907/30533028 [DBID]
BAS 01850673 [DBID]
MLS000566497 [DBID]
SMR000177135 [DBID]
ZINC01188406 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 521.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 269.4±27.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 4554.54
    ACD/KOC (pH 5.5): 12232.07
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 8132.71
    ACD/KOC (pH 7.4): 21841.93
    Polar Surface Area: 18 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 272.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-010  (Modified Grain method)
    Subcooled liquid VP: 6.28E-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):  0.1558
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -5.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9163
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1719
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1927
 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):  8.37E-006 Pa (6.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.0587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.825 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0127 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.241E+005
      Log Koc:  5.719 

 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 = 3.723 (BCF = 5290)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+004  hours   (749.9 days)
    Half-Life from Model Lake : 1.965E+005  hours   (8187 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0474          2.54         1000       
   Water     5.34            900          1000       
   Soil      42              1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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