ChemSpider 2D Image | Allyl mercaptan | C3H6S

Allyl mercaptan

  • Molecular FormulaC3H6S
  • Average mass74.145 Da
  • Monoisotopic mass74.019020 Da
  • ChemSpider ID13836713

More details:






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

1X587IBY09
212-792-7 [EINECS]
2-Propen-1-thiol [German] [ACD/IUPAC Name]
2-Propene-1-thiol [ACD/Index Name] [ACD/IUPAC Name]
2-Propène-1-thiol [French] [ACD/IUPAC Name]
870-23-5 [RN]
Allyl mercaptan [Wiki]
Prop-2-ene-1-thiol
UNII:1X587IBY09
[870-23-5]
More...

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

06030_FLUKA [DBID]
AI3-23286 [DBID]
FEMA No. 2035 [DBID]
NSC 6744 [DBID]
NSC6744 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow mobile liquid with onion-like, sweet, not pungent odour Food and Agriculture Organization of the United Nations Allylthiol
    • Safety:

      11-20-36/37 Alfa Aesar A13616
      3 Alfa Aesar A13616
      9-16-23-26-33-36-60 Alfa Aesar A13616
      9-16-23-26-36 Alfa Aesar A13616
      Danger Alfa Aesar A13616
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A13616
      H225-H331-H319-H335 Alfa Aesar A13616
      P210-P260-P280f-P305+P351+P338-P403+P233 Alfa Aesar A13616
  • Gas Chromatography
    • Retention Index (Kovats):

      613 (estimated with error: 46) NIST Spectra mainlib_250271
      603 (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: 870235; 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: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 870235; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      901 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 870235; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      580 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 870235; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      583 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 870235; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Rosen, R.T.; Hartman, T.G.; Ho, C.-T., Volatile compounds in generated from thermal degradation of alliin and deoxyalliin in an aqueous solution, J. Agric. Food Chem., 42, 1994, 146-153.) NIST Spectra nist ri
      579 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 870235; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri
      612 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 870235; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      594 (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: 870235; 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
      616 (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: 870235; 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
      895 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 870235; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Mau, J.-L., Release of volatile compounds from microwave heating of garlic juice with 2,4-decadienals, Food Chem., 64, 1999, 531-535.) NIST Spectra nist ri
    • Retention Index (Linear):

      904 (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: 870235; 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
      891 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 220 C; CAS no: 870235; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Storsberg, J.; Schulz, H.; Keusgen, M.; Tannous, F.; Dehmer, K.J.; Joachim Keller, E.R., Chemical characterization of interspecific hybrids between Allium cepa L. and Allium kermesinum Rchb., J. Agric. Food Chem., 52, 2004, 5499-5505.) NIST Spectra nist ri
      887 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; Start time: 4 min; CAS no: 870235; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Kim, S.M.; Wu, C.M.; Kubota, K.; Kobayashi, A., Effect of soybean oil on garlic volatile compounds isoalted by distillation, J. Agric. Food Chem., 43, 1995, 449-452.) NIST Spectra nist ri
      863 (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: 870235; 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: 0.9±0.1 g/cm3
Boiling Point: 68.4±9.0 °C at 760 mmHg
Vapour Pressure: 151.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.54
ACD/KOC (pH 5.5): 174.86
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.50
ACD/KOC (pH 7.4): 174.23
Polar Surface Area: 39 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 87.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  81.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  65 deg C
    VP  (exp database):  5.24E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5510
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2246.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -0.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.473
      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)    :   0.5596
   Biowin6 (MITI Non-Linear Model):   0.7110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6415
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.99E+004 Pa (524 mm Hg)
  Log Koa (Koawin est  ): 2.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-011 
       Octanol/air (Koa) model:  7.29E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-009 
       Mackay model           :  3.44E-009 
       Octanol/air (Koa) model:  5.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0852 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.49E-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 = 0.549 (BCF = 3.539)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00343 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.026  hours
    Half-Life from Model Lake :      83.39  hours   (3.474 days)

 Removal In Wastewater Treatment:
    Total removal:              58.19  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.01  percent
    Total to Air:               57.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.3             3.32         1000       
   Water     76.1            360          1000       
   Soil      19.4            720          1000       
   Sediment  0.194           3.24e+003    0          
     Persistence Time: 84.7 hr




                    

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