ChemSpider 2D Image | meso-Succimer | C4H6O4S2

meso-Succimer

  • Molecular FormulaC4H6O4S2
  • Average mass182.218 Da
  • Monoisotopic mass181.970749 Da
  • ChemSpider ID2006502

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

meso-Succimer
(2R,3S)-2,3-Disulfanylbernsteinsäure [German] [ACD/IUPAC Name]
(2R,3S)-2,3-disulfanylbutanedioic acid
(2R,3S)-2,3-Disulfanylsuccinic acid [ACD/IUPAC Name]
206-155-2 [EINECS]
304-55-2 [RN]
Acide (2R,3S)-2,3-disulfanylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2,3-dimercapto-, (2R,3S)- [ACD/Index Name]
DIM-SA
DMS
More...

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

4621 [DBID]
CHEBI:63623 [DBID]
BRN 1725150 [DBID]
HSDB 6783 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 267.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 55.7±6.0 kJ/mol
Flash Point: 115.6±27.3 °C
Index of Refraction: 1.617
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 76.7±3.0 dyne/cm
Molar Volume: 112.7±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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0  (Modified Grain method)
    MP  (exp database):  19619-8 de deg C
    Subcooled liquid VP: 9.06E-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):  9.794e+005
       log Kow used: -1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.093e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  not available

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -12.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5257  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3560  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4310
   Biowin6 (MITI Non-Linear Model):   0.3396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8779
 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):  0.0121 Pa (9.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000248 
       Octanol/air (Koa) model:  0.0861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00889 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.873 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.9585 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.62
      Log Koc:  1.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+011  hours   (4.836E+009 days)
    Half-Life from Model Lake : 1.266E+012  hours   (5.275E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.439           2.73         1000       
   Water     41.7            208          1000       
   Soil      57.8            416          1000       
   Sediment  0.0721          1.87e+003    0          
     Persistence Time: 255 hr

Click to predict properties on the Chemicalize site


Advertisement