ChemSpider 2D Image | Ethyl 4-(ethylsulfanyl)-3-[(ethylsulfanyl)carbonyl]-2-methylene-4-oxobutanoate | C12H18O4S2

Ethyl 4-(ethylsulfanyl)-3-[(ethylsulfanyl)carbonyl]-2-methylene-4-oxobutanoate

  • Molecular FormulaC12H18O4S2
  • Average mass290.399 Da
  • Monoisotopic mass290.064636 Da
  • ChemSpider ID9219651

More details:

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

4-(Éthylsulfanyl)-3-[(éthylsulfanyl)carbonyl]-2-méthylène-4-oxobutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-(ethylthio)-3-[(ethylthio)carbonyl]-2-methylene-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 4-(ethylsulfanyl)-3-[(ethylsulfanyl)carbonyl]-2-methylene-4-oxobutanoate [ACD/IUPAC Name]
Ethyl-4-(ethylsulfanyl)-3-[(ethylsulfanyl)carbonyl]-2-methylen-4-oxobutanoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 176.8±15.9 °C
Index of Refraction: 1.518
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.83
ACD/KOC (pH 5.5): 2965.23
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 464.36
ACD/KOC (pH 7.4): 2765.92
Polar Surface Area: 111 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 247.5±3.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.76E-005 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):  795.3
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3304.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -8.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3031
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5343
 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):  0.00635 Pa (4.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.000713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.054 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7363 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.8
      Log Koc:  1.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.834  years  
  Kb Half-Life at pH 7:      68.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.422 (BCF = 2.642)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.106E+006  hours   (1.711E+005 days)
    Half-Life from Model Lake : 4.479E+007  hours   (1.866E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00285         6.21         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement