ChemSpider 2D Image | Diisopropyl (2R,3S)-2,3-disulfanylsuccinate | C10H18O4S2

Diisopropyl (2R,3S)-2,3-disulfanylsuccinate

  • Molecular FormulaC10H18O4S2
  • Average mass266.378 Da
  • Monoisotopic mass266.064636 Da
  • ChemSpider ID2338817

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3-Disulfanylsuccinate de diisopropyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dimercapto-, bis(1-methylethyl) ester, (2R,3S)- [ACD/Index Name]
Diisopropyl (2R,3S)-2,3-disulfanylsuccinate [ACD/IUPAC Name]
Diisopropyl-(2R,3S)-2,3-disulfanylsuccinat [German] [ACD/IUPAC Name]
118311-05-0 [RN]
Butanedioic acid, 2,3-dimercapto-, bis(1-methylethyl) ester, (R*,S*)-
diisopropyl 2,3-dimercaptosuccinate
Dip-dmsa

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 240.9±15.8 °C
Index of Refraction: 1.499
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 92.97
ACD/KOC (pH 5.5): 885.19
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 25.28
ACD/KOC (pH 7.4): 240.72
Polar Surface Area: 130 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 230.2±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00181  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  403.9
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  449.42 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 :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9691
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8909  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9213  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4061
   Biowin6 (MITI Non-Linear Model):   0.3559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1981
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 9.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4168 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.71
      Log Koc:  1.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.885E-005  L/mol-sec
  Kb Half-Life at pH 8:     449.637  years  
  Kb Half-Life at pH 7:    4496.370  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.811 (BCF = 6.474)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.404E+005  hours   (1.835E+004 days)
    Half-Life from Model Lake : 4.804E+006  hours   (2.002E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0373          3.08         1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 656 hr

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