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ChemSpider 2D Image | bis-(2-Oxobutyl) disulfide | C8H14O2S2

bis-(2-Oxobutyl) disulfide

  • Molecular FormulaC8H14O2S2
  • Average mass206.326 Da
  • Monoisotopic mass206.043518 Da
  • ChemSpider ID461691

More details:






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

1,1'-Disulfandiyldi(2-butanon) [German] [ACD/IUPAC Name]
1,1'-Disulfanediyldi(2-butanone) [ACD/IUPAC Name]
1,1'-Disulfanediyldi(2-butanone) [French] [ACD/IUPAC Name]
2-Butanone, 1,1'-dithiobis- [ACD/Index Name]
bis-(2-Oxobutyl) disulfide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 283.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 112.9±13.2 °C
Index of Refraction: 1.516
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.59
ACD/KOC (pH 5.5): 259.95
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.59
ACD/KOC (pH 7.4): 259.95
Polar Surface Area: 85 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 182.8±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00067  (Modified Grain method)
    Subcooled liquid VP: 0.00174 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):  9845
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5798.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.3043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5323
   Biowin6 (MITI Non-Linear Model):   0.4983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 8.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  3.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.3896 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.45
      Log Koc:  1.160 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.688E+005  hours   (3.62E+004 days)
    Half-Life from Model Lake : 9.478E+006  hours   (3.949E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0113          1.08         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 935 hr




                    

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