ChemSpider 2D Image | Diethyl 2-sulfanylsuccinate | C8H14O4S

Diethyl 2-sulfanylsuccinate

  • Molecular FormulaC8H14O4S
  • Average mass206.259 Da
  • Monoisotopic mass206.061279 Da
  • ChemSpider ID9633241

More details:

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

1779749 [Beilstein]
23060-14-2 [RN]
2OVYSH&1VO2 [WLN]
2-Sulfanylsuccinate de diéthyle [French] [ACD/IUPAC Name]
839-973-9 [EINECS]
Butanedioic acid, 2-mercapto-, diethyl ester [ACD/Index Name]
Diethyl 2-sulfanylsuccinate [ACD/IUPAC Name]
Diethyl-2-sulfanylsuccinat [German] [ACD/IUPAC Name]
1,4-Diethyl 2-sulfanylbutanedioate
11458400 [PubChem CID]
More...
  • Miscellaneous

    • Chemical Class:

      A diester resulting from the formal condensation of the carboxy groups of thiomalic acid with ethanol. It is a metabolite of the insecticide malathion. ChEBI CHEBI:195233

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 169.6±11.1 °C
Index of Refraction: 1.467
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.01
ACD/KOC (pH 5.5): 275.20
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 12.77
ACD/KOC (pH 7.4): 195.21
Polar Surface Area: 91 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 182.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3429
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3514.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.308E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -5.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9977
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0238  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8844
   Biowin6 (MITI Non-Linear Model):   0.9365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9328
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.36 Pa (0.0402 mm Hg)
  Log Koa (Koawin est  ): 7.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-007 
       Octanol/air (Koa) model:  3.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-005 
       Mackay model           :  4.48E-005 
       Octanol/air (Koa) model:  0.000252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9493 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.02
      Log Koc:  1.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.268 (BCF = 1.854)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+004  hours   (1010 days)
    Half-Life from Model Lake : 2.645E+005  hours   (1.102E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.376           6.12         1000       
   Water     36.6            360          1000       
   Soil      63              720          1000       
   Sediment  0.0785          3.24e+003    0          
     Persistence Time: 467 hr

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