ChemSpider 2D Image | Sulfanediyldi-2,1-ethanediyl bis(3-oxobutanoate) | C12H18O6S

Sulfanediyldi-2,1-ethanediyl bis(3-oxobutanoate)

  • Molecular FormulaC12H18O6S
  • Average mass290.333 Da
  • Monoisotopic mass290.082397 Da
  • ChemSpider ID107158

More details:

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

Bis(3-oxobutanoate) de sulfanediyldi-2,1-éthanediyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, thiodi-2,1-ethanediyl ester [ACD/Index Name]
Sulfandiyldi-2,1-ethandiyl-bis(3-oxobutanoat) [German] [ACD/IUPAC Name]
Sulfanediyldi-2,1-ethanediyl bis(3-oxobutanoate) [ACD/IUPAC Name]
2-({2-[(3-OXOBUTANOYL)OXY]ETHYL}SULFANYL)ETHYL 3-OXOBUTANOATE
2,2'-Thiobis(ethyl acetoacetate)
29568-64-7 [RN]
SULFANEDIYLDIETHANE-2,1-DIYL BIS(3-OXOBUTANOATE)
thiodiethylene diacetoacetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 208.0±15.4 °C
Index of Refraction: 1.485
Molar Refractivity: 69.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 73.39
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.24
Polar Surface Area: 112 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 241.8±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-005  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  1.347e+005
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0305e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -12.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9713
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0687
   Biowin6 (MITI Non-Linear Model):   0.9651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3928
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0128 Pa (9.63E-005 mm Hg)
  Log Koa (Koawin est  ): 11.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00837 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9361 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.078E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.445  days   
  Kb Half-Life at pH 7:      74.448  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+011  hours   (1.171E+010 days)
    Half-Life from Model Lake : 3.066E+012  hours   (1.277E+011 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       8.44e-008       10.7         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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