ChemSpider 2D Image | [(6-Methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitrile | C10H9N3S

[(6-Methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitrile

  • Molecular FormulaC10H9N3S
  • Average mass203.264 Da
  • Monoisotopic mass203.051712 Da
  • ChemSpider ID1879932

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

[(6-Methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitril [German] [ACD/IUPAC Name]
[(6-Methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitrile [ACD/IUPAC Name]
[(6-Méthyl-1H-benzimidazol-2-yl)sulfanyl]acétonitrile [French] [ACD/IUPAC Name]
Acetonitrile, 2-[(6-methyl-1H-benzimidazol-2-yl)thio]- [ACD/Index Name]
(5-Methyl-1H-benzoimidazol-2-ylsulfanyl)-acetonitrile
[(5-methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitrile
[(5-methyl-1H-benzimidazol-2-yl)thio]acetonitrile
2-[(5-METHYL-1H-1,3-BENZODIAZOL-2-YL)SULFANYL]ACETONITRILE
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetonitrile
52505-57-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03404468 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 431.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.9±29.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 57.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.40
    ACD/KOC (pH 5.5): 272.21
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.24
    ACD/KOC (pH 7.4): 299.48
    Polar Surface Area: 78 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 71.3±5.0 dyne/cm
    Molar Volume: 153.3±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 5.42E-007 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):  498
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  926.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.183E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -9.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2040
 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):  7.23E-005 Pa (5.42E-007 mm Hg)
  Log Koa (Koawin est  ): 11.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0415 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.6 
       Mackay model           :  0.769 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6684 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.9
      Log Koc:  2.548 

 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 = 0.799 (BCF = 6.289)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+008  hours   (7.112E+006 days)
    Half-Life from Model Lake : 1.862E+009  hours   (7.759E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00014         1.98         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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