ChemSpider 2D Image | Ethyl ({1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetate | C18H18N2O4S2

Ethyl ({1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetate

  • Molecular FormulaC18H18N2O4S2
  • Average mass390.477 Da
  • Monoisotopic mass390.070801 Da
  • ChemSpider ID1109349

More details:






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

({1-[(4-Méthylphényl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acétate d'éthyle [French] [ACD/IUPAC Name]
[1-(Toluene-4-sulfonyl)-1H-benzoimidazol-2-ylsulfanyl]-acetic acid ethyl ester
Acetic acid, 2-[[1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl ({1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetate [ACD/IUPAC Name]
Ethyl-({1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]
ethyl ({1-[(4-methylphenyl)sulfonyl]-1H-benzimidazol-2-yl}thio)acetate
ethyl 2-{1-[(4-methylphenyl)sulfonyl]benzimidazol-2-ylthio}acetate

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

A2806/0118654 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 573.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.82
ACD/KOC (pH 5.5): 1815.81
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.82
ACD/KOC (pH 7.4): 1815.82
Polar Surface Area: 112 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 289.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 2.75E-010 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):  0.7915
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7905
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1549
 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):  3.67E-008 Pa (2.75E-010 mm Hg)
  Log Koa (Koawin est  ): 16.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.8 
       Octanol/air (Koa) model:  1.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1444 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+004
      Log Koc:  4.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+011  hours   (4.548E+009 days)
    Half-Life from Model Lake : 1.191E+012  hours   (4.961E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000402        1.25         1000       
   Water     10.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.67            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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