ChemSpider 2D Image | 2-Vinyl-4H-1,3-dithiine | C6H8S2

2-Vinyl-4H-1,3-dithiine

  • Molecular FormulaC6H8S2
  • Average mass144.258 Da
  • Monoisotopic mass144.006744 Da
  • ChemSpider ID117630

More details:

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

2-Ethenyl-4H-1,3-dithiin
2-ethenyl-4H-1,3-dithiine
2-Vinyl-[4H]-1,3-dithiin
2-Vinyl-4H-1,3-dithiin [German] [ACD/IUPAC Name]
2-Vinyl-4H-1,3-dithiine [ACD/IUPAC Name]
2-Vinyl-4H-1,3-dithiine [French] [ACD/IUPAC Name]
4H-1,3-Dithiin, 2-ethenyl- [ACD/Index Name]
80028-57-5 [RN]
2-ethenyl-2,4-dihydro-1,3-dithiine
2-Ethenyl-4H-1,3-dithiine, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1162 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 2 min; CAS no: 80028575; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rao, P.P.; Nagender, A.; Rao, L.J.; Rao, D.G., Studies on the effects of microwave drying and cabinet tray drying on the chemical composition of volatile oils of garlic powders, Eur. Food Res. Technol., 224, 2007, 791-795.) NIST Spectra nist ri
      1170 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 80028575; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rao, P.P.; Nagender, A.; Rao, L.J.; Rao, D.G., Studies on the effects of microwave drying and cabinet tray drying on the chemical composition of volatile oils of garlic powders, Eur. Food Res. Technol., 224, 2007, 791-795.) NIST Spectra nist ri
      1206 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 80028575; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      1824 (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: 80028575; 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
      1833 (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: 50 C; End T: 220 C; CAS no: 80028575; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Chen, C.-W.; Ho, C.-T., Thermal degradation of allyl isothiocyanate in aqueous solution, J. Agric. Food Chem., 46, 1998, 220-223.) NIST Spectra nist ri

    • Retention Index (Linear):

      1185 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min), 2 0C/min to 180 0C, 25 0C/min to 250 0C (5 min); CAS no: 80028575; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 4.0 um; Data type: Linear RI; Authors: Mochizuki, E.; Yamamoto, T.; Komiyama, Y.; Nakazawa, H., Identification of allium products using flame photometric detection gas chromatography and distribution patterns of volatile sulfur compounds, J. Agric. Food Chem., 46(12), 1998, 5170-5176.) NIST Spectra nist ri
      1199 (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: 80028575; 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
      1871 (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: 80028575; 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
      1842 (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: 80028575; 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
      1872 (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: 80028575; Active phase: CP-Wax 52CB; Carrier gas: N2; Data type: Linear RI; Authors: Yu, T.-H.; Wu, C.-M., Stability of Allicin in Garlic Juice, J. Food Sci., 54(4), 1989, 977-981., 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: 80028575; 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: 80028575; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 242.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 107.0±24.4 °C
Index of Refraction: 1.679
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.75
ACD/KOC (pH 5.5): 741.32
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.75
ACD/KOC (pH 7.4): 741.32
Polar Surface Area: 51 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 119.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.24  (Modified Grain method)
    Subcooled liquid VP: 0.245 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  203.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.234E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6789
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.1996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3879
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0926
     BioHC Half-Life (days)     :  12.3753

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 6.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  4.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.4148 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 5.33E-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 = 1.640 (BCF = 43.67)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       44.9  hours   (1.871 days)
    Half-Life from Model Lake :      590.5  hours   (24.61 days)

 Removal In Wastewater Treatment:
    Total removal:               6.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.89  percent
    Total to Air:                0.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.123           1.1          1000       
   Water     24.7            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.445           3.24e+003    0          
     Persistence Time: 448 hr

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