ChemSpider 2D Image | Methyldisulfide | CH4S2

Methyldisulfide

  • Molecular FormulaCH4S2
  • Average mass80.173 Da
  • Monoisotopic mass79.975441 Da
  • ChemSpider ID455403

More details:






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

Hydrodisulfure de méthyle [French] [ACD/IUPAC Name]
Methanesulfenothioic acid [ACD/Index Name]
Methyl hydrodisulfide [ACD/IUPAC Name]
Methyldisulfide
Methylhydrodisulfid [German] [ACD/IUPAC Name]
6251-26-9 [RN]
DMDS
Hydrogen methyl disulfide
Methyl hydrogen disulfide
Methyl sulfhydryl sulfide
  • Gas Chromatography
    • Retention Index (Linear):

      640 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 6251269; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the distilled oils of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (Allium fistulosum L. variety Caespitosum), J. Agric. Food Chem., 40, 1992, 111-117.) NIST Spectra nist ri
      686 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; End time: 50 min; CAS no: 6251269; Active phase: OV-1; Carrier gas: H2; Data type: Linear RI; Authors: Chen, C.-C.; Ho, C.-T., Identification of sulfurous compounds of shiitake mushroom (Lentinus edodes Sing.), J. Agric. Food Chem., 34, 1986, 830-833., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 6251269; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Kuo, M.-C.; Ho, C.-T., Volatile constituents of the solvent extracts of Welsh onions (Allium fistulosum L. variety Maichuon) and scallions (A. fistulosum L. variety caepitosum), J. Agric. Food Chem., 40(10), 1992, 1906-1910.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 73.2±23.0 °C at 760 mmHg
Vapour Pressure: 125.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.1±3.0 kJ/mol
Flash Point: -1.9±22.6 °C
Index of Refraction: 1.530
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.54
ACD/KOC (pH 5.5): 212.70
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.41
ACD/KOC (pH 7.4): 210.45
Polar Surface Area: 64 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 73.1±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9638
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -0.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.5575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  3.96E+003 Pa (29.7 mm Hg)
  Log Koa (Koawin est  ): 2.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-010 
       Octanol/air (Koa) model:  3.18E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.74E-008 
       Mackay model           :  6.06E-008 
       Octanol/air (Koa) model:  2.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0608 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 0.321 (BCF = 2.094)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00403 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.044  hours
    Half-Life from Model Lake :      86.46  hours   (3.602 days)

 Removal In Wastewater Treatment:
    Total removal:              61.88  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.89  percent
    Total to Air:               60.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             1.14         1000       
   Water     84.3            360          1000       
   Soil      13.8            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 76 hr




                    

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