ChemSpider 2D Image | 1-Isobutyl-1H-benzoimidazole-2-thiol | C11H14N2S

1-Isobutyl-1H-benzoimidazole-2-thiol

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID660839

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

1-Isobutyl-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
1-Isobutyl-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
1-Isobutyl-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
1-Isobutyl-1H-benzo[d]imidazole-2-thiol
1-Isobutyl-1H-benzoimidazole-2-thiol
2H-Benzimidazole-2-thione, 1,3-dihydro-1-(2-methylpropyl)- [ACD/Index Name]
55489-14-0 [RN]
[55489-14-0] [RN]
1-(2-methylpropyl)-1,3-dihydro-2H-benzimidazole-2-thione
1-(2-methylpropyl)-1H-1,3-benzodiazole-2-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_004969 [DBID]
EU-0082519 [DBID]
ZINC00210291 [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: 307.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.9±23.2 °C
    Index of Refraction: 1.641
    Molar Refractivity: 62.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.56
    ACD/KOC (pH 5.5): 568.83
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.55
    ACD/KOC (pH 7.4): 568.69
    Polar Surface Area: 47 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 173.2±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-006  (Modified Grain method)
    Subcooled liquid VP: 7.66E-005 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):  51.04
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7555  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4125
 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):  0.0102 Pa (7.66E-005 mm Hg)
  Log Koa (Koawin est  ): 6.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4048 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): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.5
      Log Koc:  2.175 

 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 = 1.915 (BCF = 82.3)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      81.56  hours   (3.398 days)
    Half-Life from Model Lake :       1010  hours   (42.09 days)

 Removal In Wastewater Treatment:
    Total removal:              11.45  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.75  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0587          1.2          1000       
   Water     17.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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