ChemSpider 2D Image | 3-Methyltetrahydrothiophene | C5H10S

3-Methyltetrahydrothiophene

  • Molecular FormulaC5H10S
  • Average mass102.198 Da
  • Monoisotopic mass102.050323 Da
  • ChemSpider ID121963

More details:






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

3-Methyltetrahydrothiophen [German] [ACD/IUPAC Name]
3-Methyltetrahydrothiophene [ACD/IUPAC Name]
3-Méthyltétrahydrothiophène [French] [ACD/IUPAC Name]
Thiophene, tetrahydro-3-methyl- [ACD/Index Name]
3-methyl tetrahydrothiophene
3-Methyltetrahydrothiophene (en)
3-Methylthiacyclopentane
3-methylthiolane
4740-00-5 [RN]
MFCD01839340
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  • Gas Chromatography
    • Retention Index (Kovats):

      802 (estimated with error: 46) NIST Spectra mainlib_1220
      869 (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: 4740005; 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):

      845 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4740005; 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
      846 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 4740005; Active phase: methyl silicone oil with 5% Igepal; Data type: Normal alkane RI; Authors: Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E., Coyote estrous urine volatiles, J. Chem. Ecol., 14(2), 1988, 701-712.) NIST Spectra nist ri
      847 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 4740005; Active phase: methyl silicone oil with 5% Igepal; Data type: Normal alkane RI; Authors: Schultz, T.H.; Flath, R.A.; Stern, D.J.; Mon, T.R.; Teranishi, R.; McKenna Kruse, S.; Butlder, B.; Howard, W.E., Coyote estrous urine volatiles, J. Chem. Ecol., 14(2), 1988, 701-712.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 132.5±8.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.5±3.0 kJ/mol
Flash Point: 28.1±15.1 °C
Index of Refraction: 1.491
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.33
ACD/KOC (pH 5.5): 279.16
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.33
ACD/KOC (pH 7.4): 279.16
Polar Surface Area: 25 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 108.2±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  139 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1503
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2075.3 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:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.950E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -1.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.689
      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)    :   0.4801
   Biowin6 (MITI Non-Linear Model):   0.5436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9464
     BioHC Half-Life (days)     :   8.8390

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  816 Pa (6.12 mm Hg)
  Log Koa (Koawin est  ): 3.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  1.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  9.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1199 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.999 (BCF = 9.977)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.489  hours
    Half-Life from Model Lake :      111.9  hours   (4.664 days)

 Removal In Wastewater Treatment:
    Total removal:              17.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:               15.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.37            15.9         1000       
   Water     30.8            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.14            3.24e+003    0          
     Persistence Time: 259 hr




                    

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