ChemSpider 2D Image | 2-(Benzylsulfanyl)-1-methyl-1H-benzimidazole | C15H14N2S

2-(Benzylsulfanyl)-1-methyl-1H-benzimidazole

  • Molecular FormulaC15H14N2S
  • Average mass254.350 Da
  • Monoisotopic mass254.087769 Da
  • ChemSpider ID634415

More details:

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

1H-Benzimidazole, 1-methyl-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylsulfanyl)-1-methyl-1H-1,3-benzodiazole
2-(Benzylsulfanyl)-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-(Benzylsulfanyl)-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
26196-38-3 [RN]
1-methyl-2-(phenylmethylthio)benzimidazole
2-(Benzylthio)-1-methyl-1H-benzo[d]imidazole
2-Benzylsulfanyl-1-methyl-1H-benzoimidazole
2-benzylsulfanyl-1-methylbenzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00619546 [DBID]
EU-0072294 [DBID]
TimTec1_002121 [DBID]
ZINC00134641 [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: 436.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.7±26.8 °C
    Index of Refraction: 1.642
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1026.84
    ACD/KOC (pH 5.5): 4740.85
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1218.11
    ACD/KOC (pH 7.4): 5623.93
    Polar Surface Area: 43 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 217.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  2.478
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.7678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0259
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1085
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 10.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2663 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.294E+004
      Log Koc:  4.361 

 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 = 2.867 (BCF = 735.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.075E+004  hours   (2115 days)
    Half-Life from Model Lake : 5.538E+005  hours   (2.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0375          1.21         1000       
   Water     13.6            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  13.7            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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