ChemSpider 2D Image | 2-(benzylsulfanyl)-1-cyclohexyl-1,3-benzodiazole | C20H22N2S

2-(benzylsulfanyl)-1-cyclohexyl-1,3-benzodiazole

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID581897

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

1H-Benzimidazole, 1-cyclohexyl-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylsulfanyl)-1-cyclohexyl-1,3-benzodiazole
2-(benzylsulfanyl)-1-cyclohexyl-1H-1,3-benzodiazole
2-(Benzylsulfanyl)-1-cyclohexyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-cyclohexyl-1H-benzimidazole [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-cyclohexyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-cyclohexyl-2-(phenylmethylthio)benzimidazole
2-(benzylthio)-1-cyclohexyl-1H-benzimidazole
2-Benzylsulfanyl-1-cyclohexyl-1H-benzoimidazole
2-benzylsulfanyl-1-cyclohexylbenzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/13710016 [DBID]
ZINC00029040 [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: 511.1±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±28.2 °C
    Index of Refraction: 1.656
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.56
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 13915.24
    ACD/KOC (pH 5.5): 30651.02
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16464.66
    ACD/KOC (pH 7.4): 36266.61
    Polar Surface Area: 43 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 270.5±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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.01156
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -5.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7221
   Biowin2 (Non-Linear Model)     :   0.5569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3726
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 12.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.1305 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.35E+005
      Log Koc:  5.728 

 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 = 4.614 (BCF = 4.114e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.139E+004  hours   (1308 days)
    Half-Life from Model Lake : 3.425E+005  hours   (1.427E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0172          1.16         1000       
   Water     2.19            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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