ChemSpider 2D Image | 5-(4-Chlorophenyl)-2-(3-methylphenyl)-4-phenyl-1H-imidazole | C22H17ClN2

5-(4-Chlorophenyl)-2-(3-methylphenyl)-4-phenyl-1H-imidazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID548163

More details:

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

1H-Imidazole, 5-(4-chlorophenyl)-2-(3-methylphenyl)-4-phenyl- [ACD/Index Name]
5-(4-Chlorophenyl)-2-(3-methylphenyl)-4-phenyl-1H-imidazole [ACD/IUPAC Name]
5-(4-Chlorophényl)-2-(3-méthylphényl)-4-phényl-1H-imidazole [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-2-(3-methylphenyl)-4-phenyl-1H-imidazol [German] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-2-(3-methylphenyl)-5-phenyl-1H-imidazole
Imidazole, 4-(4-chlorophenyl)-2-(3-methylphenyl)-5-phenyl-

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

ChemDiv1_026039 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 314.1±12.4 °C
Index of Refraction: 1.637
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 50046.67
ACD/KOC (pH 5.5): 72519.70
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71623.70
ACD/KOC (pH 7.4): 103785.72
Polar Surface Area: 29 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 285.1±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-010 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):  0.01722
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   3.97E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5837
   Biowin2 (Non-Linear Model)     :   0.1784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9604
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 13.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  15 
   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 =  49.3554 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.601 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    :  1.403E+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 = 4.338 (BCF = 2.176e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.822E+005  hours   (3.259E+004 days)
    Half-Life from Model Lake : 8.533E+006  hours   (3.555E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0418          5.2          1000       
   Water     1.84            1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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