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Search term: MF = 'C_{21}H_{16}Cl_{2}N_{2}'
ChemSpider 2D Image | 2-Benzyl-1-(2,4-dichlorobenzyl)-1H-benzimidazole | C21H16Cl2N2

2-Benzyl-1-(2,4-dichlorobenzyl)-1H-benzimidazole

  • Molecular FormulaC21H16Cl2N2
  • Average mass367.271 Da
  • Monoisotopic mass366.069061 Da
  • ChemSpider ID2964732

More details:

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

1H-Benzimidazole, 1-[(2,4-dichlorophenyl)methyl]-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-1-(2,4-dichlorbenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Benzyl-1-(2,4-dichlorobenzyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Benzyl-1-(2,4-dichlorobenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[(2,4-dichlorophenyl)methyl]-2-benzylbenzimidazole
2-benzyl-1-[(2,4-dichlorophenyl)methyl]benzimidazole
612046-75-0 [RN]

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

ZINC02207266 [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: 566.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 296.3±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.11
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 27424.76
    ACD/KOC (pH 5.5): 48243.60
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36256.69
    ACD/KOC (pH 7.4): 63780.09
    Polar Surface Area: 18 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 290.6±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-011  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  0.00479
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.377E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -5.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9215  (months      )
   Biowin4 (Primary Survey Model) :   2.9235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3810
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0246
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 12.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  2.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3432 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.403E+006
      Log Koc:  6.147 

 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 = 4.764 (BCF = 5.804e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+004  hours   (1513 days)
    Half-Life from Model Lake : 3.963E+005  hours   (1.651E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0233          2.64         1000       
   Water     1.53            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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