ChemSpider 2D Image | 1-Allyl-4,5-diphenyl-2-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-imidazole | C26H21F3N2O2S

1-Allyl-4,5-diphenyl-2-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-imidazole

  • Molecular FormulaC26H21F3N2O2S
  • Average mass482.517 Da
  • Monoisotopic mass482.127594 Da
  • ChemSpider ID2749255

More details:

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

1-Allyl-4,5-diphenyl-2-{[3-(trifluormethyl)benzyl]sulfonyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-Allyl-4,5-diphenyl-2-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-imidazole [ACD/IUPAC Name]
1-Allyl-4,5-diphényl-2-{[3-(trifluorométhyl)benzyl]sulfonyl}-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 4,5-diphenyl-1-(2-propen-1-yl)-2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]- [ACD/Index Name]
1-allyl-4,5-diphenyl-1H-imidazol-2-yl 3-(trifluoromethyl)benzyl sulfone
1-ALLYL-4,5-DIPHENYL-2-([3-(TRIFLUOROMETHYL)BENZYL]SULFONYL)-1H-IMIDAZOLE
339277-28-0 [RN]
4,5-diphenyl-1-(prop-2-en-1-yl)-2-{[3-(trifluoromethyl)phenyl]methanesulfonyl}-1H-imidazole
MFCD00663920 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 599.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.6±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 128.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10796.12
    ACD/KOC (pH 5.5): 26828.74
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10796.23
    ACD/KOC (pH 7.4): 26829.04
    Polar Surface Area: 60 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 385.6±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-014  (Modified Grain method)
    Subcooled liquid VP: 8.83E-012 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):  0.004514
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2536
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5439
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2655
 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):  1.18E-009 Pa (8.83E-012 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+003 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.0271 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.904E+007
      Log Koc:  7.280 

 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 = 4.090 (BCF = 1.229e+004)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+007  hours   (5.306E+005 days)
    Half-Life from Model Lake : 1.389E+008  hours   (5.788E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0121          2.88         1000       
   Water     1.25            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 9.82e+003 hr

    Click to predict properties on the Chemicalize site


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