Found 5 results

Search term: MF = 'C_{4}H_{6}O_{2}S_{4}'
ChemSpider 2D Image | 2,3-Disulfanylbutanebis(thioic S-acid) | C4H6O2S4

2,3-Disulfanylbutanebis(thioic S-acid)

  • Molecular FormulaC4H6O2S4
  • Average mass214.349 Da
  • Monoisotopic mass213.925064 Da
  • ChemSpider ID2302087

More details:

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

2,3-Disulfanylbutanbis(thio-S-säure) [German] [ACD/IUPAC Name]
2,3-Disulfanylbutanebis(thioic S-acid) [ACD/IUPAC Name]
Butanebis(thioic acid), 2,3-dimercapto- [ACD/Index Name]
S-Acide de 2,3-disulfanylbutanebis(thioïque) [French] [ACD/IUPAC Name]
(R*,S*)-2,3-Dimercaptobutanebis(thioic)acid
11096-09-6 [RN]
Butanebis(thioic) acid, 2,3-dimercapto-, (R*,S*)-
BUTANEDICARBOTHIOIC ACID 2,3-MERCAPTO-,(R*,R*)-
Butanedicarbothioic acid, 2,3-mercapto-, (R*,R*)-
meso-Dimercaptosuccinic acid dithiole

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

Density: 1.5±0.1 g/cm3
Boiling Point: 322.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.0±27.9 °C
Index of Refraction: 1.634
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 145.7±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) =  -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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):  7.034e+004
       log Kow used: -0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23780 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.33  (KowWin est)
  Log Kaw used:  -7.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.4913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5044
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 7.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  2.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3222 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.955
      Log Koc:  0.597 

 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: -0.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.764E+005  hours   (3.652E+004 days)
    Half-Life from Model Lake : 9.561E+006  hours   (3.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0123          1.45         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 914 hr

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