ChemSpider 2D Image | 1-(Vinylsulfanyl)propane | C5H10S

1-(Vinylsulfanyl)propane

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID123513

More details:






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

1-(Propylsulfanyl)ethylene
1-(Vinylsulfanyl)propan [German] [ACD/IUPAC Name]
1-(Vinylsulfanyl)propane [ACD/IUPAC Name]
1-(Vinylsulfanyl)propane [French] [ACD/IUPAC Name]
Propane, 1-(ethenylthio)- [ACD/Index Name]
1-(ETHENYLSULFANYL)PROPANE
16330-21-5 [RN]
3-Thia-1-hexene
propyl vinyl sulfide
  • Gas Chromatography
    • Retention Index (Kovats):

      759 (estimated with error: 46) NIST Spectra mainlib_250125
      794 (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: 16330215; 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: 16330215; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 124.3±9.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 21.3±15.4 °C
Index of Refraction: 1.461
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.26
ACD/KOC (pH 5.5): 824.66
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.26
ACD/KOC (pH 7.4): 824.66
Polar Surface Area: 25 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 120.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  749.5
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1097.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -0.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5259
   Biowin6 (MITI Non-Linear Model):   0.6317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5722
     BioHC Half-Life (days)     :   3.7339

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.44E+003 Pa (18.3 mm Hg)
  Log Koa (Koawin est  ): 3.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  5.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-008 
       Mackay model           :  9.84E-008 
       Octanol/air (Koa) model:  4.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2769 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.353 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): 7.14E-008 (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 = 1.272 (BCF = 18.69)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00389 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.184  hours
    Half-Life from Model Lake :      97.68  hours   (4.07 days)

 Removal In Wastewater Treatment:
    Total removal:              61.39  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:               59.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.67            6.43         1000       
   Water     47              360          1000       
   Soil      48              720          1000       
   Sediment  0.361           3.24e+003    0          
     Persistence Time: 136 hr




                    

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