ChemSpider 2D Image | 2-Ethylidene[1,3]dithiane | C6H10S2

2-Ethylidene[1,3]dithiane

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID512513

More details:






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

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

      1186 (estimated with error: 46) NIST Spectra mainlib_190954
    • Retention Index (Linear):

      1778 (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: 51102626; 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: 264.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 122.3±18.8 °C
Index of Refraction: 1.667
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.23
ACD/KOC (pH 5.5): 1135.87
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.23
ACD/KOC (pH 7.4): 1135.87
Polar Surface Area: 51 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 122.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Modified Grain method)
    Subcooled liquid VP: 0.172 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):  309.6
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2584.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -2.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.350
      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)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.2810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3229
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1726
     BioHC Half-Life (days)     :  14.8782

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 5.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  5.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  4.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7706 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 7.59E-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 = 1.469 (BCF = 29.44)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.04  hours
    Half-Life from Model Lake :      221.9  hours   (9.244 days)

 Removal In Wastewater Treatment:
    Total removal:               7.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.21  percent
    Total to Air:                3.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           2.13         1000       
   Water     23.6            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.284           3.24e+003    0          
     Persistence Time: 419 hr




                    

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