ChemSpider 2D Image | 1-(2-Chlorobenzyl)-2-[(E)-2-phenylvinyl]-1H-benzimidazole | C22H17ClN2

1-(2-Chlorobenzyl)-2-[(E)-2-phenylvinyl]-1H-benzimidazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID4454342
  • Double-bond stereo - Double-bond stereo


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

1-(2-Chlorbenzyl)-2-[(E)-2-phenylvinyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-2-[(E)-2-phenylvinyl]-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-2-[(E)-2-phénylvinyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(2-chlorophenyl)methyl]-2-[(E)-2-phenylethenyl]- [ACD/Index Name]
1-(2-chlorobenzyl)-2-[(E)-2-phenylethenyl]-1H-benzimidazole
1-(2-chlorobenzyl)-2-styryl-1H-1,3-benzimidazole
1-(2-Chloro-benzyl)-2-styryl-1H-benzoimidazole
1-[(2-chlorophenyl)methyl]-2-[(E)-2-phenylethenyl]-1H-1,3-benzodiazole
1-[(2-chlorophenyl)methyl]-2-[(E)-2-phenylethenyl]benzimidazole
2-((1E)-2-phenylvinyl)-1-[(2-chlorophenyl)methyl]benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2933/0123449 [DBID]
ZINC04002583 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 291.0±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.80
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8734.67
    ACD/KOC (pH 5.5): 21799.60
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10604.90
    ACD/KOC (pH 7.4): 26467.26
    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) =  6.67
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  519.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.85E-011  (Modified Grain method)
        Subcooled liquid VP: 8.71E-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):  0.01352
           log Kow used: 6.67 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.003019 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.299E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.67  (KowWin est)
      Log Kaw used:  -6.359  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.029
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5290
       Biowin2 (Non-Linear Model)     :   0.1087
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2525  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1898  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2441
       Biowin6 (MITI Non-Linear Model):   0.0021
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7430
     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):  1.16E-006 Pa (8.71E-009 mm Hg)
      Log Koa (Koawin est  ): 13.029
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.58 
           Octanol/air (Koa) model:  2.62 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  94.6839 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 102.2839 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.356 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.255 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.598E+006
          Log Koc:  6.204 
    
     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 = 4.432 (BCF = 2.706e+004)
           log Kow used: 6.67 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.016E+005  hours   (4234 days)
        Half-Life from Model Lake : 1.109E+006  hours   (4.619E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.63  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.85  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       0.0183          1.21         1000       
       Water     2.4             900          1000       
       Soil      30.6            1.8e+003     1000       
       Sediment  67              8.1e+003     0          
         Persistence Time: 2.96e+003 hr
    
    
    
    
                        

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