ChemSpider 2D Image | 1-[(4-Chlorophenyl)(diphenyl)methyl]-1H-imidazole | C22H17ClN2

1-[(4-Chlorophenyl)(diphenyl)methyl]-1H-imidazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID13302384

More details:






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

1-[(4-Chlorophenyl)(diphenyl)methyl]-1H-imidazole [ACD/IUPAC Name]
1-[(4-Chlorophényl)(diphényl)méthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1-[(4-Chlorphenyl)(diphenyl)methyl]-1H-imidazol [German] [ACD/IUPAC Name]
1H-Imidazole, 1-[(4-chlorophenyl)diphenylmethyl]- [ACD/Index Name]
23593-71-7 [RN]
1-[(4-Chlorophenyl)diphenylmethyl]-1H-imidazole
1-[(4-chlorophenyl)-diphenylmethyl]imidazole
1-[(4-chlorophenyl)-diphenyl-methyl]imidazole
para-Clotrimazole Isomer

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 475.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 241.6±27.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 827.76
    ACD/KOC (pH 5.5): 2465.57
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5306.23
    ACD/KOC (pH 7.4): 15805.10
    Polar Surface Area: 18 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 302.8±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) =  6.26
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.5E-010  (Modified Grain method)
        Subcooled liquid VP: 3.78E-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):  0.02984
           log Kow used: 6.26 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0080386 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.12E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.843E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.26  (KowWin est)
      Log Kaw used:  -5.894  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.154
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4732
       Biowin2 (Non-Linear Model)     :   0.1162
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0624  (months      )
       Biowin4 (Primary Survey Model) :   3.0412  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1003
       Biowin6 (MITI Non-Linear Model):   0.0054
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0864
     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):  5.04E-006 Pa (3.78E-008 mm Hg)
      Log Koa (Koawin est  ): 12.154
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.595 
           Octanol/air (Koa) model:  0.35 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.956 
           Mackay model           :  0.979 
           Octanol/air (Koa) model:  0.966 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.2370 E-12 cm3/molecule-sec
          Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.776 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.608E+006
          Log Koc:  6.206 
    
     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 = 4.122 (BCF = 1.325e+004)
           log Kow used: 6.26 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.485E+004  hours   (1452 days)
        Half-Life from Model Lake : 3.803E+005  hours   (1.585E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.99  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.22  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       0.0458          5.55         1000       
       Water     2.24            1.44e+003    1000       
       Soil      37.1            2.88e+003    1000       
       Sediment  60.6            1.3e+004     0          
         Persistence Time: 4.37e+003 hr
    
    
    
    
                        

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