ChemSpider 2D Image | dimethyl mercaptosuccinate | C6H10O4S

dimethyl mercaptosuccinate

  • Molecular FormulaC6H10O4S
  • Average mass178.206 Da
  • Monoisotopic mass178.029984 Da
  • ChemSpider ID86032

More details:

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

1795-56-8 [RN]
217-277-0 [EINECS]
2-Sulfanylsuccinate de diméthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2-mercapto-, dimethyl ester [ACD/Index Name]
Butanedioic acid, mercapto-, dimethyl ester (9CI)
Dimethyl 2-sulfanylsuccinate [ACD/IUPAC Name]
dimethyl mercaptosuccinate
Dimethyl-2-sulfanylsuccinat [German] [ACD/IUPAC Name]
1,4-DIMETHYL 2-SULFANYLBUTANEDIOATE
17660-57-0 [RN]
More...

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

BRN 1908706 [DBID]
NSC 2379 [DBID]
NSC2379 [DBID]
USAF ND-61 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 251.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 145.6±11.1 °C
Index of Refraction: 1.466
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 102.06
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 25.15
Polar Surface Area: 91 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 149.0±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.291  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.271e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36005 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 :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0858  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0486  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8690
   Biowin6 (MITI Non-Linear Model):   0.9335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8808
 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):  35.6 Pa (0.267 mm Hg)
  Log Koa (Koawin est  ): 6.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-008 
       Octanol/air (Koa) model:  5.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-006 
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  4.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0612 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.412E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.107  days   
  Kb Half-Life at pH 7:       3.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.967E+004  hours   (1653 days)
    Half-Life from Model Lake : 4.329E+005  hours   (1.804E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.3             6.57         1000       
   Water     41.1            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 473 hr

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