ChemSpider 2D Image | 2-(Isobutylsulfanyl)-1H-benzimidazole | C11H14N2S

2-(Isobutylsulfanyl)-1H-benzimidazole

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID647682

More details:

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

1H-Benzimidazole, 2-[(2-methylpropyl)thio]- [ACD/Index Name]
2-(Isobutylsulfanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Isobutylsulfanyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Isobutylsulfanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(2-Methylpropyl)thio]-1H-benzimidazole
75080-14-7 [RN]
2-(2-methylpropylsulfanyl)-1H-benzimidazole
2-(2-methylpropylthio)benzimidazole
2-(Isobutylthio)-1H-benzimidazole
2-(Isobutylthio)-1H-benzo[d]imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00340571 [DBID]
EU-0003354 [DBID]
ZINC00178610 [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: 365.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.8±23.2 °C
    Index of Refraction: 1.625
    Molar Refractivity: 62.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 276.88
    ACD/KOC (pH 5.5): 1818.18
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.13
    ACD/KOC (pH 7.4): 2312.38
    Polar Surface Area: 54 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 177.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
    Subcooled liquid VP: 5.83E-006 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):  24.17
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.335E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1308
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1554
 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):  0.000777 Pa (5.83E-006 mm Hg)
  Log Koa (Koawin est  ): 9.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.00145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6815 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1777
      Log Koc:  3.250 

 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 = 2.208 (BCF = 161.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+004  hours   (1402 days)
    Half-Life from Model Lake : 3.671E+005  hours   (1.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0421          1.21         1000       
   Water     16.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.28            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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