ChemSpider 2D Image | 383559 | C3H6S

383559

  • Molecular FormulaC3H6S
  • Average mass74.145 Da
  • Monoisotopic mass74.019020 Da
  • ChemSpider ID13453

More details:






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

Propylene sulphide
1072-43-1 [RN]
214-007-3 [EINECS]
2-Methylthiiran [German] [ACD/IUPAC Name]
2-Methylthiirane [ACD/IUPAC Name]
2-Méthylthiirane [French] [ACD/IUPAC Name]
383559
Methylthiirane
MFCD00005160
Propylene sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS081950 [DBID]
AIDS-081950 [DBID]
BRN 0383559 [DBID]
CCRIS 804 [DBID]
NSC 36643 [DBID]
NSC 48100 [DBID]
NSC36643 [DBID]
NSC48100 [DBID]
P53209_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      562 (estimated with error: 46) NIST Spectra mainlib_158298, replib_19204, replib_63348, replib_19203
      659 (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: 1072431; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      651 (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: 1072431; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1072431; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      619 (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: 1072431; 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
      650 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 160 C; Start time: 5 min; CAS no: 1072431; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri
      915 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>2C/min=>150C=>4C/min =>220C(20min) =>5C/min =>230C; CAS no: 1072431; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gyawalia, R.; Seo, H.-Y.; Lee, H.-J.; Song, H.-P.; Kim, D.-H.; Byun, M.-W.; Kim, K.-S., Effect of .gamma.-irradiation on volatile compounds of dried Welsh onion (Allium fistulosum L.), Radiat. Phys. Chem., 75, 2006, 322-328.) NIST Spectra nist ri
      900 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 200 C; Start time: 10 min; CAS no: 1072431; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 65(1), 2000, 34-39.) NIST Spectra nist ri
    • Retention Index (Linear):

      875 (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: 200 C; End time: 60 min; Start time: 5 min; CAS no: 1072431; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri
      924 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 1072431; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Chen, S.-Y., Effects of pH adjustment and heat treatment on the stability and the formation of volatile compounds of garlic, J. Agric. Food Chem., 37(3), 1989, 730-734., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 1072431; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M.; Liou, Y.-C., Volatile compounds from garlic, J. Agric. Food Chem., 37(3), 1989, 725-730.) 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: 75.9±8.0 °C at 760 mmHg
Vapour Pressure: 113.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±3.0 kJ/mol
Flash Point: 10.0±0.0 °C
Index of Refraction: 1.520
Molar Refractivity: 22.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 86.89
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.59
ACD/KOC (pH 7.4): 86.89
Polar Surface Area: 25 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 72.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  69.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  119  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -91 deg C
    BP  (exp database):  72.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.204e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6908.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.642E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -1.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.946
      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)    :   0.5242
   Biowin6 (MITI Non-Linear Model):   0.6252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6759
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7689
     BioHC Half-Life (days)     :   5.8731

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.55E+004 Pa (116 mm Hg)
  Log Koa (Koawin est  ): 2.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-010 
       Octanol/air (Koa) model:  2.17E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-009 
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  1.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4187 E-12 cm3/molecule-sec
      Half-Life =     4.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.71
      Log Koc:  1.631 

 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 = 0.243 (BCF = 1.749)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00046 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.975  hours
    Half-Life from Model Lake :      93.74  hours   (3.906 days)

 Removal In Wastewater Treatment:
    Total removal:              18.61  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.56  percent
    Total to Air:               16.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.1            106          1000       
   Water     44.4            360          1000       
   Soil      32.3            720          1000       
   Sediment  0.0941          3.24e+003    0          
     Persistence Time: 184 hr




                    

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