ChemSpider 2D Image | 1-(Methyldisulfanyl)-1-propene | C4H8S2

1-(Methyldisulfanyl)-1-propene

  • Molecular FormulaC4H8S2
  • Average mass120.236 Da
  • Monoisotopic mass120.006737 Da
  • ChemSpider ID455225

More details:






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

1-(Methyldisulfanyl)-1-propen [German] [ACD/IUPAC Name]
1-(Methyldisulfanyl)-1-propene [ACD/IUPAC Name]
1-(Méthyldisulfanyl)-1-propène [French] [ACD/IUPAC Name]
1-(Methyldisulfanyl)prop-1-ene
227-605-4 [EINECS]
5905-47-5 [RN]
Disulfide, methyl 1-propen-1-yl [ACD/Index Name]
Methyl prop-1-en-1-yl disulfide
(E)-1-methyldisulfanylprop-1-ene
Disulfide, methyl 1-propenyl
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      936 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 5905475; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 150 C; CAS no: 5905475; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanum, T.; Sinha, N.K.; Guyer, D.E.; Cash, J.N., Pyruvate and flavor development in macerated onions (Allium cepa L.) by .gamma.-glutamyl transpeptidase and exogenous C-S lyase, Food Chem., 54, 1995, 183-188.) NIST Spectra nist ri
      910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 150 C; CAS no: 5905475; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanum, T.; Sinha, N.K.; Guyer, D.E.; Cash, J.N., Pyruvate and flavor development in macerated onions (Allium cepa L.) by .gamma.-glutamyl transpeptidase and exogenous C-S lyase, Food Chem., 54, 1995, 183-188.) NIST Spectra nist ri
      950 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 5905475; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      951 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 5905475; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri
      922 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 200 C; CAS no: 5905475; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sinha, N.K.; Guyer, D.E.; Gage, D.A.; Lira, C.T., Supercritical carbon dioxide extraction of onion flavors and their analysis by gas chromatography-mass spectrometry, J. Agric. Food Chem., 40, 1992, 842-845.) NIST Spectra nist ri
      926 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; Start time: 10 min; CAS no: 5905475; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Balandrin, M.F.; Lee, S.M.; Klocke, J.A., Biologically active volatile organosulfur compounds from seeds of the neem tree, Azadirachta indica (Meliaceae), J. Agric. Food Chem., 36, 1988, 1048-1054.) NIST Spectra nist ri
    • Retention Index (Linear):

      921 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 5905475; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Regularities of retention of a pseudohomologous series of dialkylpolysulfides in capillary gas chromatography, Zh. Anal. Khim., 44, 1989, 514-519., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.762 mm; Column length: 600 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 0 C; End T: 230 C; CAS no: 5905475; Active phase: OV-1; Data type: Linear RI; Authors: Schreyen, L.; Dirinck, P.; van Wassenhove, F.; Schamp, N., Analysis of leek volatiles by headspace condensation, J. Agric. Food Chem., 24(6), 1976, 1147-1152.) NIST Spectra nist ri
      1269 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 5905475; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Calvo-Gomez, O.; Morales-Lopez, J.; Lopez, M.G., Solid-phase microextraction-gas chromatographic-mass spectrometric analysis of garlic oil obtained by hydrodistillation, J. Chromatogr. A, 1036, 2004, 91-93.) NIST Spectra nist ri
      1263 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 5905475; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1292 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 5905475; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Larsen, L.M.; Poll, L., Impact of blanching and packaging atmosphere on the formation of aroma compounds during long-term frozen storage of leek (Allium ampeloprasum Var. Bulga) slices, J. Agric. Food Chem., 52, 2004, 4844-4852.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 5905475; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) NIST Spectra nist ri
      1274 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 240 C; End time: 30 min; Start time: 10 min; CAS no: 5905475; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nielsen, G.S.; Poll, L., Determination of odor active aroma compounds in freshly cut leek (Allium ampeloprasum Var. Bulga) and in long-term stored frozen unblanched and blanched leek slices by gas chromatography olfactometry analysis, J. Agric. Food Chem., 52, 2004, 1642-1646.) NIST Spectra nist ri
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 5905475; Active phase: Carbowax; Carrier gas: He; Data type: Linear RI; Authors: Edris, A.E.; Fadel, H.M., Investigation of the volatile aroma components of garlic leaves essential oil. Possibility of utilization to enrich garlic bulb oil, Eur. Food Res. Technol., 214, 2002, 105-107.) NIST Spectra nist ri
      1225 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 10 min; CAS no: 5905475; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds of deep-oil fried, microwave-heated, and oven-baked garlic slices, J. Agric. Food Chem., 41(5), 1993, 800-805.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 140.1±13.0 °C at 760 mmHg
Vapour Pressure: 7.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 41.4±21.4 °C
Index of Refraction: 1.544
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.20
ACD/KOC (pH 5.5): 565.90
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.20
ACD/KOC (pH 7.4): 565.90
Polar Surface Area: 51 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 116.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  556.9
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.511E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -0.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3677
   Biowin6 (MITI Non-Linear Model):   0.2996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4155
     BioHC Half-Life (days)     :   2.6033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  235 Pa (1.76 mm Hg)
  Log Koa (Koawin est  ): 3.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-008 
       Octanol/air (Koa) model:  4.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-007 
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  3.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.5968 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 290.1968 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.251 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.538 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.42E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00533 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.239  hours
    Half-Life from Model Lake :      105.5  hours   (4.394 days)

 Removal In Wastewater Treatment:
    Total removal:              68.30  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:               66.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.782           0.892        1000       
   Water     51.4            360          1000       
   Soil      47.4            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 123 hr




                    

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