ChemSpider 2D Image | TETRAHYDROMETHYL-2H-THIOPYRAN | C6H12S

TETRAHYDROMETHYL-2H-THIOPYRAN

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID46843

More details:

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

2H-Thiopyran, tetrahydro-2-methyl- [ACD/Index Name]
2-Methyltetrahydro-2H-thiopyran [ACD/IUPAC Name]
2-Methyltetrahydro-2H-thiopyran [German] [ACD/IUPAC Name]
2-Méthyltétrahydro-2H-thiopyrane [French] [ACD/IUPAC Name]
Tetrahydro-2-methyl-2H-thiopyran
TETRAHYDROMETHYL-2H-THIOPYRAN
2-methyl-thiacyclohexane
2-Methylthiane
5161-16-0 [RN]
73180-15-1 [RN]

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      922 (estimated with error: 46) NIST Spectra mainlib_1969
      924 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 5161160; Active phase: OV-101; Carrier gas: H2; Data type: Kovats RI; Authors: Gal'pern, G.D.; Gollandskikh, N.I.; Gordadze, G.N., Application of methylene-insertion reactions to cyclic sulphides (C4H8S, C5H10S and C6H12S) to produce standard compounds for gas chromatography, J. Chromatogr., 124, 1976, 43-51.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      901 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5161160; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 300 C; Start time: 5 min; CAS no: 5161160; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; CAS no: 5161160; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      924 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 130 C; Start time: 8 min; CAS no: 5161160; Active phase: OV-101; Data type: Normal alkane RI; Authors: Limin, Z.; Jichun, J.; Shiyi, L.; Keman, S., Identification of sulfur ethers in Jianghan naphtha fractions, Acta Petrolei Sinica, 4(1), 1988, 100-107.) NIST Spectra nist ri
      910 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 5161160; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 153.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 42.7±15.1 °C
Index of Refraction: 1.482
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.85
ACD/KOC (pH 5.5): 1362.06
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.85
ACD/KOC (pH 7.4): 1362.06
Polar Surface Area: 25 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 125.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -58 deg C
    BP  (exp database):  153 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  514.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1101.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -1.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.5016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0352
     BioHC Half-Life (days)     :  10.8436

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 4.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  2.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  2.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6796 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.377 (BCF = 23.83)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      108.8  hours   (4.532 days)

 Removal In Wastewater Treatment:
    Total removal:              33.31  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:               30.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.43            7.62         1000       
   Water     27              360          1000       
   Soil      70.3            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 255 hr

Click to predict properties on the Chemicalize site


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