ChemSpider 2D Image | 1,3-oxathiolan | C3H6OS

1,3-oxathiolan

  • Molecular FormulaC3H6OS
  • Average mass90.144 Da
  • Monoisotopic mass90.013931 Da
  • ChemSpider ID58602

More details:






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

1,3-oxathiolan
1,3-Oxathiolan [German] [ACD/IUPAC Name]
1,3-Oxathiolane [ACD/Index Name] [ACD/IUPAC Name]
1,3-Oxathiolane [French] [ACD/IUPAC Name]
1,3-Oxathiole, dihydro-
1,3-Oxothiolane
2094-97-5 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      730 (estimated with error: 89) NIST Spectra mainlib_746, replib_306390
      788 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 2094975; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      792 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 2094975; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      818 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 130 C; CAS no: 2094975; Active phase: SE-52; Carrier gas: He; Phase thickness: 2 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      832 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 150 C; CAS no: 2094975; Active phase: SE-52; Carrier gas: He; Phase thickness: 2 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      806 (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: 2094975; 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 (Linear):

      772 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 0 min; CAS no: 2094975; Active phase: OV-101; Carrier gas: He; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri
      798 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 0 min; CAS no: 2094975; Active phase: SE-52; Carrier gas: He; Phase thickness: 2 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V., Spectral and gas-chromatographic characterization of 4-methyl-2-alkyl substituted 1,3-oxothiolanes and 1,3-dithiolanes, Zh. Anal. Khim., 49(4), 1994, 395-401.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 146.8±33.0 °C at 760 mmHg
Vapour Pressure: 5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 42.6±25.4 °C
Index of Refraction: 1.508
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.31
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.31
Polar Surface Area: 35 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 79.2±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.147e+005
       log Kow used: 0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4376e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -3.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5046
   Biowin6 (MITI Non-Linear Model):   0.6285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2188
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.77E+003 Pa (20.8 mm Hg)
  Log Koa (Koawin est  ): 3.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-009 
       Octanol/air (Koa) model:  1.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-008 
       Mackay model           :  8.65E-008 
       Octanol/air (Koa) model:  1.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9453 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.881
      Log Koc:  0.689 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      137.9  hours   (5.745 days)
    Half-Life from Model Lake :       1584  hours   (65.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           5.04         1000       
   Water     48              360          1000       
   Soil      51.2            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 331 hr




                    

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