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ChemSpider 2D Image | (Methylthio)ethene | C3H6S

(Methylthio)ethene

  • Molecular FormulaC3H6S
  • Average mass74.145 Da
  • Monoisotopic mass74.019020 Da
  • ChemSpider ID109746

More details:

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

(Methylsulfanyl)ethen [German] [ACD/IUPAC Name]
(Methylsulfanyl)ethene [ACD/IUPAC Name]
(Méthylsulfanyl)éthène [French] [ACD/IUPAC Name]
(Methylthio)ethene
1822-74-8 [RN]
Ethene, (methylthio)- [ACD/Index Name]
methyl vinyl sulfide
Ethene, (methylthio)- (9CI)
Methylsulfanylethene
METHYLVINYLTHIOETHER
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      608 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1822748; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 1822748; Active phase: Apiezon M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G., Gas chromatographic characterization of sulfur-containing compounds. 4. The effect of unsaturated radicals on the retention indices of the vinyl, allyl, and propargyl alkyl sulfides, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2266-2270, In original 2539-2543.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 69.5±9.0 °C at 760 mmHg
Vapour Pressure: 145.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±3.0 kJ/mol
Flash Point: -10.0±15.4 °C
Index of Refraction: 1.456
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.13
ACD/KOC (pH 5.5): 276.97
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.13
ACD/KOC (pH 7.4): 276.97
Polar Surface Area: 25 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 87.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  153  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6004
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9441.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -1.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7122
   Biowin2 (Non-Linear Model)     :   0.8761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5105
   Biowin6 (MITI Non-Linear Model):   0.6202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4394
     BioHC Half-Life (days)     :   2.7502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2E+004 Pa (150 mm Hg)
  Log Koa (Koawin est  ): 2.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-010 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-009 
       Mackay model           :  1.2E-008 
       Octanol/air (Koa) model:  8.3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0608 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.417 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.71E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.515 (BCF = 3.276)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.108  hours
    Half-Life from Model Lake :      84.28  hours   (3.512 days)

 Removal In Wastewater Treatment:
    Total removal:              47.77  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.17  percent
    Total to Air:               46.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.62            8.36         1000       
   Water     67.5            360          1000       
   Soil      23.7            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 98 hr

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