ChemSpider 2D Image | 2-{[4-(2-Methyl-2-propanyl)benzyl]sulfonyl}-4,5-diphenyl-1-propyl-1H-imidazole | C29H32N2O2S

2-{[4-(2-Methyl-2-propanyl)benzyl]sulfonyl}-4,5-diphenyl-1-propyl-1H-imidazole

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID4355088

More details:

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

1H-Imidazole, 2-[[[4-(1,1-dimethylethyl)phenyl]methyl]sulfonyl]-4,5-diphenyl-1-propyl- [ACD/Index Name]
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfonyl}-4,5-diphenyl-1-propyl-1H-imidazol [German] [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfonyl}-4,5-diphenyl-1-propyl-1H-imidazole [ACD/IUPAC Name]
2-{[4-(2-Méthyl-2-propanyl)benzyl]sulfonyl}-4,5-diphényl-1-propyl-1H-imidazole [French] [ACD/IUPAC Name]
2-([4-(TERT-BUTYL)BENZYL]SULFONYL)-4,5-DIPHENYL-1-PROPYL-1H-IMIDAZOLE
2-[(4-tert-butylphenyl)methanesulfonyl]-4,5-diphenyl-1-propyl-1H-imidazole
2-{[4-(tert-butyl)benzyl]sulfonyl}-4,5-diphenyl-1-propyl-1H-imidazole
339277-30-4 [RN]
4-(tert-butyl)benzyl 4,5-diphenyl-1-propyl-1H-imidazol-2-yl sulfone
MFCD00663922 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 629.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 334.7±34.3 °C
    Index of Refraction: 1.590
    Molar Refractivity: 142.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.02
    ACD/LogD (pH 5.5): 6.58
    ACD/BCF (pH 5.5): 59350.79
    ACD/KOC (pH 5.5): 90864.86
    ACD/LogD (pH 7.4): 6.58
    ACD/BCF (pH 7.4): 59352.75
    ACD/KOC (pH 7.4): 90867.85
    Polar Surface Area: 60 Å2
    Polarizability: 56.5±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 422.6±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.0006205
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.1385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9866  (months      )
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4665
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6714
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 16.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  2.98E+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 =  58.8391 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 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    :  1.904E+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 = 4.395 (BCF = 2.481e+004)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.166E+007  hours   (1.319E+006 days)
    Half-Life from Model Lake : 3.454E+008  hours   (1.439E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0346          4.36         1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

    Click to predict properties on the Chemicalize site


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