ChemSpider 2D Image | 4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl chloride | C22H15ClN2O

4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl chloride

  • Molecular FormulaC22H15ClN2O
  • Average mass358.820 Da
  • Monoisotopic mass358.087280 Da
  • ChemSpider ID3287417

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

162756-62-9 [RN]
4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl chloride [ACD/IUPAC Name]
4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoylchlorid [German] [ACD/IUPAC Name]
Benzoyl chloride, 4-(4,5-diphenyl-1H-imidazol-2-yl)- [ACD/Index Name]
Chlorure de 4-(4,5-diphényl-1H-imidazol-2-yl)benzoyle [French] [ACD/IUPAC Name]
4-(4,5-Diphenyl-imidazol-2-yl)benzoyl chloride
4-(4,5-Diphenyl-imidazol-2-yl)benzoyl-chloride
4-(4,5-DIPHENYL-IMIDAZOL-2-YL)BENZOYLCHLORIDE*
Benzoyl chloride,4-(4,5-diphenyl-1H-imidazol-2-yl)-
DIB-Cl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

499862 Sigma-Aldrich [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: 565.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±26.8 °C
    Index of Refraction: 1.646
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 33179.05
    ACD/KOC (pH 5.5): 58140.11
    ACD/LogD (pH 7.4): 6.31
    ACD/BCF (pH 7.4): 36831.29
    ACD/KOC (pH 7.4): 64539.97
    Polar Surface Area: 46 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 283.2±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.26E-011 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):  0.441
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1226 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8329
   Biowin2 (Non-Linear Model)     :   0.8193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2403
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  5.68E-009 Pa (4.26E-011 mm Hg)
  Log Koa (Koawin est  ): 13.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  528 
       Octanol/air (Koa) model:  8.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8626 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.667E+005
      Log Koc:  5.222 

 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 = 2.991 (BCF = 980.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.672E+007  hours   (1.114E+006 days)
    Half-Life from Model Lake : 2.915E+008  hours   (1.215E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.139           5.6          1000       
   Water     12.2            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  17.6            8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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