ChemSpider 2D Image | 2-Vinyl-1,3-dithiane | C6H10S2

2-Vinyl-1,3-dithiane

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID455336

More details:






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

1,3-Dithiane, 2-ethenyl
1,3-Dithiane, 2-ethenyl- [ACD/Index Name]
2-Vinyl-1,3-dithian [German] [ACD/IUPAC Name]
2-Vinyl-1,3-dithiane [ACD/IUPAC Name]
2-Vinyl-1,3-dithiane [French] [ACD/IUPAC Name]
  • Gas Chromatography
    • Retention Index (Kovats):

      1152 (estimated with error: 46) NIST Spectra mainlib_146467
    • Retention Index (Normal Alkane):

      1183 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 61685403; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Velisek, J.; Dolezal, M.; Kubelka, V., Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin, J. Agric. Food Chem., 45, 1997, 3580-3585.) NIST Spectra nist ri
      1745 (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: 61685403; 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
      1723 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; Start time: 3 min; CAS no: 61685403; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Kubec, R.; Velisek, J.; Dolezal, M.; Kubelka, V., Sulfur-containing volatiles arising by thermal degradation of alliin and deoxyalliin, J. Agric. Food Chem., 45, 1997, 3580-3585.) NIST Spectra nist ri
    • Retention Index (Linear):

      1208 (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: 61685403; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Yu, T.-H.; Lin, L.-Y.; Ho, C.-T., Volatile compounds of blanched, fried blanched, and baked blanched garlic slices, J. Agric. Food Chem., 42(6), 1994, 1342-1347.) NIST Spectra nist ri
      1679 (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: 61685403; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 216.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 85.2±24.4 °C
Index of Refraction: 1.641
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.15
ACD/KOC (pH 5.5): 691.82
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.15
ACD/KOC (pH 7.4): 691.82
Polar Surface Area: 51 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 126.3±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.304  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  238.4
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -3.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.2628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2949
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2834
     BioHC Half-Life (days)     :  19.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  37.2 Pa (0.279 mm Hg)
  Log Koa (Koawin est  ): 6.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-008 
       Octanol/air (Koa) model:  8.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-006 
       Mackay model           :  6.45E-006 
       Octanol/air (Koa) model:  6.65E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0643 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.571 (BCF = 37.26)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      111.2  hours   (4.633 days)
    Half-Life from Model Lake :       1314  hours   (54.76 days)

 Removal In Wastewater Treatment:
    Total removal:               5.62  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.16  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.44         1000       
   Water     25.4            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.387           3.24e+003    0          
     Persistence Time: 451 hr




                    

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