ChemSpider 2D Image | Ethyl 2-(1H-benzimidazol-2-ylsulfanyl)propanoate | C12H14N2O2S

Ethyl 2-(1H-benzimidazol-2-ylsulfanyl)propanoate

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID10221488

More details:

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

160004-14-8 [RN]
2-(1H-Benzimidazol-2-ylsulfanyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-(1H-1,3-benzodiazol-2-ylsulfanyl)propanoate
Ethyl 2-(1H-benzimidazol-2-ylsulfanyl)propanoate [ACD/IUPAC Name]
Ethyl-2-(1H-benzimidazol-2-ylsulfanyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-(1H-benzimidazol-2-ylthio)-, ethyl ester [ACD/Index Name]
[160004-14-8] [RN]
Ethyl 2-((1H-benzo[d]imidazol-2-yl)thio)propanoate
Ethyl 2-(1H-benzimidazol-2-ylthio)propanoate
ethyl 2-benzimidazol-2-ylthiopropanoate
More...

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

MFCD00521808 [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: 403.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.9±29.3 °C
    Index of Refraction: 1.620
    Molar Refractivity: 69.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 60.44
    ACD/KOC (pH 5.5): 634.48
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.70
    ACD/KOC (pH 7.4): 710.69
    Polar Surface Area: 80 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 57.6±5.0 dyne/cm
    Molar Volume: 196.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-008  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  90.91
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7862  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3436
   Biowin6 (MITI Non-Linear Model):   0.1970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3272
 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):  9.17E-005 Pa (6.88E-007 mm Hg)
  Log Koa (Koawin est  ): 11.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.542 
       Mackay model           :  0.723 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5199 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  514.1
      Log Koc:  2.711 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.476 (BCF = 29.93)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.068E+007  hours   (8.615E+005 days)
    Half-Life from Model Lake : 2.256E+008  hours   (9.399E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00196         1.24         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 761 hr

    Click to predict properties on the Chemicalize site


    Advertisement