ChemSpider 2D Image | Ethyl ethanesulfinodithioate | C4H10S3

Ethyl ethanesulfinodithioate

  • Molecular FormulaC4H10S3
  • Average mass154.317 Da
  • Monoisotopic mass153.994461 Da
  • ChemSpider ID9301610

More details:






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

Éthanesulfinodithioate d'éthyle [French] [ACD/IUPAC Name]
Ethanesulfinodithioic acid, ethyl ester [ACD/Index Name]
Ethyl ethanesulfinodithioate [ACD/IUPAC Name]
Ethyl-ethansulfinodithioat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 241.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 100.0±22.6 °C
Index of Refraction: 1.628
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 171.75
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 171.75
Polar Surface Area: 77 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 125.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  264.5
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  396.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3527
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  323 Pa (2.42 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.9050 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.499 (BCF = 31.53)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.625  hours
    Half-Life from Model Lake :      121.9  hours   (5.079 days)

 Removal In Wastewater Treatment:
    Total removal:              46.99  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.36  percent
    Total to Air:               43.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.443           1.07         1000       
   Water     29.2            360          1000       
   Soil      70              720          1000       
   Sediment  0.377           3.24e+003    0          
     Persistence Time: 225 hr




                    

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