ChemSpider 2D Image | Methyl ethane(dithioate) | C3H6S2

Methyl ethane(dithioate)

  • Molecular FormulaC3H6S2
  • Average mass106.210 Da
  • Monoisotopic mass105.991089 Da
  • ChemSpider ID109764

More details:

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

Éthane(dithioate) de méthyle [French] [ACD/IUPAC Name]
Ethane(dithioic) acid, methyl ester [ACD/Index Name]
Methyl ethane(dithioate) [ACD/IUPAC Name]
Methyl-ethan(dithioat) [German] [ACD/IUPAC Name]
1-(methylsulfanyl)ethane-1-thione
1534-08-3 [RN]
2168-84-5 [RN]
Ethane (dithioic) acid, methyl ester
Methyl ethanedithioate
MFCD22573607

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

  • Miscellaneous

    • Safety:

      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12400
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      831 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 2168845; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 136.9±9.0 °C at 760 mmHg
Vapour Pressure: 8.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 36.6±18.7 °C
Index of Refraction: 1.557
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 159.82
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.41
ACD/KOC (pH 7.4): 159.82
Polar Surface Area: 57 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 97.0±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.236e+004
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.712E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -1.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3970
   Biowin6 (MITI Non-Linear Model):   0.3772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  531 Pa (3.98 mm Hg)
  Log Koa (Koawin est  ): 2.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-009 
       Octanol/air (Koa) model:  5.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-007 
       Mackay model           :  4.52E-007 
       Octanol/air (Koa) model:  4.75E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9281 E-12 cm3/molecule-sec
      Half-Life =     3.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.375
      Log Koc:  0.730 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.000668 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.955  hours
    Half-Life from Model Lake :      107.7  hours   (4.489 days)

 Removal In Wastewater Treatment:
    Total removal:              23.81  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               22.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.8            87.7         1000       
   Water     49.4            360          1000       
   Soil      23.7            720          1000       
   Sediment  0.0961          3.24e+003    0          
     Persistence Time: 155 hr

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