ChemSpider 2D Image | 1-[(2,4,6-Triisopropylphenyl)sulfonyl]-1H-benzimidazole | C22H28N2O2S

1-[(2,4,6-Triisopropylphenyl)sulfonyl]-1H-benzimidazole

  • Molecular FormulaC22H28N2O2S
  • Average mass384.535 Da
  • Monoisotopic mass384.187134 Da
  • ChemSpider ID894479

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

1-(2,4,6-Triisopropyl-benzenesulfonyl)-1H-benzoimidazole
1-[(2,4,6-Triisopropylphenyl)sulfonyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[(2,4,6-Triisopropylphenyl)sulfonyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[(2,4,6-Triisopropylphényl)sulfonyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]- [ACD/Index Name]
1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazole
294874-59-2 [RN]
AC1LKDHO
AGN-PC-0JZQDC
AKOS000595927
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/36915375 [DBID]
BAS 00464029 [DBID]
ZINC00713748 [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: 508.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.5±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 111.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.60
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6535.16
    ACD/KOC (pH 5.5): 18730.55
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6535.22
    ACD/KOC (pH 7.4): 18730.72
    Polar Surface Area: 60 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 331.7±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.07E-009 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):  0.004728
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -7.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7285
   Biowin2 (Non-Linear Model)     :   0.3273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1248  (months      )
   Biowin4 (Primary Survey Model) :   3.0873  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4011
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5535
 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):  2.76E-007 Pa (2.07E-009 mm Hg)
  Log Koa (Koawin est  ): 14.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.9 
       Octanol/air (Koa) model:  65.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3904 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.018E+005
      Log Koc:  5.480 

 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 = 4.626 (BCF = 4.225e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+006  hours   (6.237E+004 days)
    Half-Life from Model Lake : 1.633E+007  hours   (6.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0393          5.3          1000       
   Water     1.54            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.7            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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