ChemSpider 2D Image | Methyl 4-[(1H-benzimidazol-2-ylsulfanyl)methyl]benzoate | C16H14N2O2S

Methyl 4-[(1H-benzimidazol-2-ylsulfanyl)methyl]benzoate

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID581063

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

4-[(1H-Benzimidazol-2-ylsulfanyl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1H-benzimidazol-2-ylthio)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(1H-benzimidazol-2-ylsulfanyl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(1H-benzimidazol-2-ylsulfanyl)methyl]benzoat [German] [ACD/IUPAC Name]
308298-17-1 [RN]
4-(1H-Benzoimidazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
AC1LDINS
AGN-PC-0JUNXH
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
methyl 4-(((1H-benzo[d]imidazol-2-yl)thio)methyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37305044 [DBID]
BAS 02947010 [DBID]
BIM-0004478.P001 [DBID]
CBMicro_004396 [DBID]
ZINC00021747 [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: 518.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.2±32.9 °C
    Index of Refraction: 1.684
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 654.84
    ACD/KOC (pH 5.5): 3448.49
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 766.49
    ACD/KOC (pH 7.4): 4036.44
    Polar Surface Area: 80 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 222.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  5.637
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1576
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  8.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.0594 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6369
      Log Koc:  3.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+008  hours   (7.579E+006 days)
    Half-Life from Model Lake : 1.984E+009  hours   (8.268E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00349         1.23         1000       
   Water     11.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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