ChemSpider 2D Image | 2-(methylthio)furan | C5H6OS

2-(methylthio)furan

  • Molecular FormulaC5H6OS
  • Average mass114.165 Da
  • Monoisotopic mass114.013931 Da
  • ChemSpider ID122916

More details:

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

2-(Methylsulfanyl)furan [ACD/IUPAC Name]
2-(Methylsulfanyl)furan [German] [ACD/IUPAC Name]
2-(Méthylsulfanyl)furane [French] [ACD/IUPAC Name]
2-(methylthio)furan
Furan, 2-(methylthio)- [ACD/Index Name]
[13129-38-9] [RN]
13129-38-9 [RN]
2-Furanmethanethiol [ACD/Index Name]
2-methylsulfanylfuran
2-Methylsulfanyl-furan
More...

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      880 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 13129389; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri
      1492 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 13129389; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 13129389; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., A study of the volatiles isolated from a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 25(1), 1977, 109-112.) NIST Spectra nist ri
      1480 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 13129389; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846.) NIST Spectra nist ri
      1482 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 70 C; End T: 170 C; CAS no: 13129389; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Shibamoto, T.; Russell, G.F., Study of meat volatiles associated with aroma generated in a D-glucose-hydrogen sulfide-ammonia model system, J. Agric. Food Chem., 24(4), 1976, 843-846.) NIST Spectra nist ri

    • Retention Index (Linear):

      865 (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; CAS no: 13129389; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Beletsky, I.V., Sorption properties of heterocyclic compounds differing by heteroatom in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 42(7), 1993, 1167-1170, In original 1224-1227.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 149.2±13.0 °C at 760 mmHg
Vapour Pressure: 5.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 44.0±19.8 °C
Index of Refraction: 1.537
Molar Refractivity: 31.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.26
ACD/KOC (pH 5.5): 320.74
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.26
ACD/KOC (pH 7.4): 320.74
Polar Surface Area: 38 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 102.1±5.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  157 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2216
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2403.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -2.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3976
   Biowin6 (MITI Non-Linear Model):   0.4037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  352 Pa (2.64 mm Hg)
  Log Koa (Koawin est  ): 4.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-009 
       Octanol/air (Koa) model:  3.49E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.08E-007 
       Mackay model           :  6.82E-007 
       Octanol/air (Koa) model:  2.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.95E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 0.812 (BCF = 6.485)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.075  hours
    Half-Life from Model Lake :        145  hours   (6.04 days)

 Removal In Wastewater Treatment:
    Total removal:               9.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                7.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           1.28         1000       
   Water     33.2            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 288 hr

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