ChemSpider 2D Image | 1-Allyl-2-[(3,4-dichlorobenzyl)sulfonyl]-4,5-diphenyl-1H-imidazole | C25H20Cl2N2O2S

1-Allyl-2-[(3,4-dichlorobenzyl)sulfonyl]-4,5-diphenyl-1H-imidazole

  • Molecular FormulaC25H20Cl2N2O2S
  • Average mass483.409 Da
  • Monoisotopic mass482.062256 Da
  • ChemSpider ID2981202

More details:

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

1-Allyl-2-[(3,4-dichlorbenzyl)sulfonyl]-4,5-diphenyl-1H-imidazol [German] [ACD/IUPAC Name]
1-Allyl-2-[(3,4-dichlorobenzyl)sulfonyl]-4,5-diphenyl-1H-imidazole [ACD/IUPAC Name]
1-Allyl-2-[(3,4-dichlorobenzyl)sulfonyl]-4,5-diphényl-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 2-[[(3,4-dichlorophenyl)methyl]sulfonyl]-4,5-diphenyl-1-(2-propen-1-yl)- [ACD/Index Name]
2-[(3,4-dichlorophenyl)methanesulfonyl]-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole
866017-33-6 [RN]
MFCD04125384 [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: 646.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.6±34.3 °C
    Index of Refraction: 1.631
    Molar Refractivity: 133.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 6.06
    ACD/BCF (pH 5.5): 23825.70
    ACD/KOC (pH 5.5): 47279.57
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 23825.91
    ACD/KOC (pH 7.4): 47279.99
    Polar Surface Area: 60 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 374.2±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.002347
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00068881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4087
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7617  (months      )
   Biowin4 (Primary Survey Model) :   2.8294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5946
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9746
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 16.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  3.34E+003 
   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 =  78.2890 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 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    :  7.143E+006
      Log Koc:  6.854 

 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 = 4.341 (BCF = 2.191e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+008  hours   (8.42E+006 days)
    Half-Life from Model Lake : 2.205E+009  hours   (9.186E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.0262          2.87         1000       
   Water     1.85            1.44e+003    1000       
   Soil      33.7            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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