ChemSpider 2D Image | 2-[(4-Fluorobenzyl)sulfonyl]-1-methyl-4,5-diphenyl-1H-imidazole | C23H19FN2O2S

2-[(4-Fluorobenzyl)sulfonyl]-1-methyl-4,5-diphenyl-1H-imidazole

  • Molecular FormulaC23H19FN2O2S
  • Average mass406.473 Da
  • Monoisotopic mass406.115112 Da
  • ChemSpider ID1218251

More details:

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

1H-Imidazole, 2-[[(4-fluorophenyl)methyl]sulfonyl]-1-methyl-4,5-diphenyl- [ACD/Index Name]
2-[(4-Fluorbenzyl)sulfonyl]-1-methyl-4,5-diphenyl-1H-imidazol [German] [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfonyl]-1-methyl-4,5-diphenyl-1H-imidazole [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfonyl]-1-méthyl-4,5-diphényl-1H-imidazole [French] [ACD/IUPAC Name]
2-[(4-fluorophenyl)methanesulfonyl]-1-methyl-4,5-diphenyl-1H-imidazole
2-[(4-fluorophenyl)methanesulfonyl]-1-methyl-4,5-diphenylimidazole
339277-77-9 [RN]
4-fluorobenzyl 1-methyl-4,5-diphenyl-1H-imidazol-2-yl sulfone
4-FLUOROBENZYL-1-METHYL-4,5-DIPHENYL-1H-IMIDAZOL-2-YL SULFONE
MFCD00663951 [MDL number]

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

ZINC01388803 [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: 594.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.2±30.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2480.16
    ACD/KOC (pH 5.5): 9361.82
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2480.22
    ACD/KOC (pH 7.4): 9362.08
    Polar Surface Area: 60 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 326.4±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-013  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.3216
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0002
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9380  (months      )
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1505
 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):  6.57E-009 Pa (4.93E-011 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  456 
       Octanol/air (Koa) model:  23.8 
   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 =  53.1715 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 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    :  1.212E+006
      Log Koc:  6.084 

 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 = 2.851 (BCF = 709.8)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+008  hours   (4.775E+006 days)
    Half-Life from Model Lake :  1.25E+009  hours   (5.209E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.0825          4.83         1000       
   Water     10.2            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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