ChemSpider 2D Image | Thiane | C5H10S

Thiane

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID14628

More details:






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

1613-51-0 [RN]
2H-Thiopyran, tetrahydro- [ACD/Index Name]
Pentamethylene Sulfide
Penthiophane
Tetrahydro-2H-thiopyran [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran [German] [ACD/IUPAC Name]
Tétrahydro-2H-thiopyrane [French] [ACD/IUPAC Name]
tetrahydrothiopyran
Thiacyclohexane
Thiane [Wiki]
More...

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

NSC9459 [DBID]
ZINC04416382 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      861 (estimated with error: 46) NIST Spectra mainlib_233936, replib_280148, replib_250130
      880 (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: 1613510; 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):

      850 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1613510; 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
      842 (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: 1613510; 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: 1613510; 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
      880 (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: 1613510; 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
      860 (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: 1613510; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 141.7±0.0 °C at 760 mmHg
Vapour Pressure: 7.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±3.0 kJ/mol
Flash Point: 21.1±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.09
ACD/KOC (pH 5.5): 597.53
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.09
ACD/KOC (pH 7.4): 597.53
Polar Surface Area: 25 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 105.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  19 deg C
    BP  (exp database):  141.8 deg C
    VP  (exp database):  7.86E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1301
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3200.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.047E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -1.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6989
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5067
   Biowin6 (MITI Non-Linear Model):   0.6809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2360
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1936
     BioHC Half-Life (days)     :  15.6174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05E+003 Pa (7.86 mm Hg)
  Log Koa (Koawin est  ): 3.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-009 
       Octanol/air (Koa) model:  1.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-007 
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  1.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8607 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.783  hours
    Half-Life from Model Lake :      115.1  hours   (4.797 days)

 Removal In Wastewater Treatment:
    Total removal:              15.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:               13.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.74            10.8         1000       
   Water     28.9            360          1000       
   Soil      68.2            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 282 hr




                    

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