ChemSpider 2D Image | Diisobutyl (2R,3S)-2,3-disulfanylsuccinate | C12H22O4S2

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

  • Molecular FormulaC12H22O4S2
  • Average mass294.431 Da
  • Monoisotopic mass294.095947 Da
  • ChemSpider ID2338837
  • 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 diisobutyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dimercapto-, bis(2-methylpropyl) ester, (2R,3S)- [ACD/Index Name]
Diisobutyl (2R,3S)-2,3-disulfanylsuccinate [ACD/IUPAC Name]
Diisobutyl-(2R,3S)-2,3-disulfanylsuccinat [German] [ACD/IUPAC Name]
1,4-BIS(2-METHYLPROPYL) (2R,3S)-2,3-DISULFANYLBUTANEDIOATE
118908-62-6 [RN]
Butanedioic acid, 2,3-dimercapto-, bis(2-methylpropyl) ester, (R*,S*)-
Dibdms

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

Density: 1.1±0.1 g/cm3
Boiling Point: 389.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 261.7±15.8 °C
Index of Refraction: 1.496
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 278.48
ACD/KOC (pH 5.5): 1923.19
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 35.70
ACD/KOC (pH 7.4): 246.57
Polar Surface Area: 130 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 263.2±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000418  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.43
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.889 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 :   3.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.005E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -6.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.3672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2501
 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):  0.0557 Pa (0.000418 mm Hg)
  Log Koa (Koawin est  ): 9.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E-005 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00429 
       Octanol/air (Koa) model:  0.0986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6574 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.3
      Log Koc:  2.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.543E-005  L/mol-sec
  Kb Half-Life at pH 8:     619.958  years  
  Kb Half-Life at pH 7:    6199.577  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.567 (BCF = 36.94)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.63E+005  hours   (1.096E+004 days)
    Half-Life from Model Lake : 2.869E+006  hours   (1.195E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.055           3            1000       
   Water     18.6            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.278           3.24e+003    0          
     Persistence Time: 686 hr




                    

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