ChemSpider 2D Image | O-Ethyl S-(2-oxopropyl) carbonodithioate | C6H10O2S2

O-Ethyl S-(2-oxopropyl) carbonodithioate

  • Molecular FormulaC6H10O2S2
  • Average mass178.272 Da
  • Monoisotopic mass178.012222 Da
  • ChemSpider ID9151264

More details:

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

Carbonodithioate de O-éthyle et de S-(2-oxopropyle) [French] [ACD/IUPAC Name]
Carbonodithioic acid, O-ethyl S-(2-oxopropyl) ester [ACD/Index Name]
O-Ethyl S-(2-oxopropyl) carbonodithioate [ACD/IUPAC Name]
O-Ethyl-S-(2-oxopropyl)carbonodithioat [German] [ACD/IUPAC Name]
1-[(ethoxymethanethioyl)sulfanyl]propan-2-one
49762-80-3 [RN]
MFCD00134258
O-ethyl S-(2-oxopropyl) dithiocarbonate
S-ACETONYL O-ETHYL DITHIOCARBONATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 249.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 104.8±22.6 °C
Index of Refraction: 1.538
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.17
ACD/KOC (pH 5.5): 220.35
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.17
ACD/KOC (pH 7.4): 220.35
Polar Surface Area: 84 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 150.0±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00655  (Modified Grain method)
    Subcooled liquid VP: 0.0125 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):  6.284e+004
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7662.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.5061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3992
   Biowin6 (MITI Non-Linear Model):   0.2912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3370
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4393 E-12 cm3/molecule-sec
      Half-Life =     0.796 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (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]:
    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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+005  hours   (6192 days)
    Half-Life from Model Lake : 1.621E+006  hours   (6.756E+004 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       0.117           19.1         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 562 hr

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