ChemSpider 2D Image | 2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazole | C18H20N2S

2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazole

  • Molecular FormulaC18H20N2S
  • Average mass296.430 Da
  • Monoisotopic mass296.134705 Da
  • ChemSpider ID725892

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

1H-Benzimidazole, 2-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]- [ACD/Index Name]
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[4-(2-Méthyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(4-tert-butylbenzyl)sulfanyl]-1H-benzimidazole
2-[(4-tert-butylbenzyl)thio]-1H-benzimidazole
2-[(4-tert-butylphenyl)methylsulfanyl]-1H-benzimidazole
2-{[(4-tert-butylphenyl)methyl]sulfanyl}-1H-1,3-benzodiazole
2-{[4-(tert-butyl)phenyl]methylthio}benzimidazole
296273-22-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32619057 [DBID]
ZINC00354523 [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: 472.6±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±29.6 °C
    Index of Refraction: 1.649
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 9286.75
    ACD/KOC (pH 5.5): 22767.69
    ACD/LogD (pH 7.4): 5.64
    ACD/BCF (pH 7.4): 11286.56
    ACD/KOC (pH 7.4): 27670.50
    Polar Surface Area: 54 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 252.3±5.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  0.09791
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4225
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0908
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5076
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 13.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  2.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5995 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.7E+004
      Log Koc:  4.987 

 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 = 3.916 (BCF = 8233)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+005  hours   (1.883E+004 days)
    Half-Life from Model Lake : 4.931E+006  hours   (2.055E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0206          1.2          1000       
   Water     4.05            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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