ChemSpider 2D Image | 4-Methyl-5-ethylthiazole | C6H9NS

4-Methyl-5-ethylthiazole

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID36889

More details:






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

250-852-4 [EINECS]
31883-01-9 [RN]
4-Methyl-5-ethylthiazole
5-Ethyl-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
5-Ethyl-4-methyl-1,3-thiazole [ACD/IUPAC Name]
5-Éthyl-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
5-Ethyl-4-methylthiazole
Thiazole, 5-ethyl-4-methyl- [ACD/Index Name]
[31883-01-9]
52414-91-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4M216HR018 [DBID]
UNII:4M216HR018 [DBID]
UNII-4M216HR018 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1021 (estimated with error: 89) NIST Spectra mainlib_30769, replib_104209
      1004 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 31883019; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V.; Schenderjuk, V.V., Retentions of alkyloxazoles and alkythiazoles and their prediction based on non-linear additivity concepts in gas chromatography, J. Chromatogr., 552, 1991, 1-12.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      988 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 31883019; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      991 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 31883019; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri
      986 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 31883019; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Misharina, T.A., Sorption regularities of sulfur- and oxygen-containing compounds in chromatography and their application in identification of volatile organic compounds, Diss. degree of Dr. Sci. (Chemistry), 1995, 52.) NIST Spectra nist ri
      1023 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 31883019; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Meat-like flavor generated from thermal interactions of glucose and alliin or deoxyalliin, J. Agric. Food Chem., 42(4), 1994, 1005-1009.) NIST Spectra nist ri
      1017.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: -30 C; End T: 250 C; Start time: 3 min; CAS no: 31883019; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Vercellotti, J.R.; Kuan, J.-C.W.; Liu, R.H.; Legendre, M.G.; St Angelo, A.J.; Dupuy, H.P., Analysis of volatile heteroatomic meat flavor principles by purge-and-trap/gas chromatography-mass spectrometry, J. Agric. Food Chem., 35(6), 1987, 1030-1035.) NIST Spectra nist ri
      1492 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 10 min; Start time: 3 min; CAS no: 31883019; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubec, R.; Drhova, V.; Velisek, J., Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables, J. Agric. Food Chem., 47, 1999, 1132-1138.) NIST Spectra nist ri
      1429.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; CAS no: 31883019; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Wilson, R.A.; Mussinan, C.J.; Katz, I.; Sanderson, A., Isolation and identification of some sulfur chemicals present in pressure-cooked beef, J. Agric. Food Chem., 21(5), 1973, 873-876.) NIST Spectra nist ri
      1472.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; CAS no: 31883019; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Wilson, R.A.; Mussinan, C.J.; Katz, I.; Sanderson, A., Isolation and identification of some sulfur chemicals present in pressure-cooked beef, J. Agric. Food Chem., 21(5), 1973, 873-876.) NIST Spectra nist ri
    • Retention Index (Linear):

      988 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 31883019; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      991 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 31883019; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 31883019; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Artamonova, M.P.; Zhuravskaya, N.K., Identification of volatile components of a model system with meat aroma, Zh. Anal. Khim., 47, 1992, 850-857.) NIST Spectra nist ri
      1039 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C =>60C/min => 60C (5min) => 4C/min => 250C; CAS no: 31883019; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Mottram, D.S.; Whitfield, F.B., Volatile compounds from the reaction of cysteine, ribose, and phospholipid in low-moisture systems, J. Agric. Food Chem., 43, 1995, 984-988.) NIST Spectra nist ri
      1467 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 31883019; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 31883019; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Nakada, Y.; Nakashima, M.; Osajima, Y., Quantitative comparison of volatile flavor compounds in deep-roasted and light-roasted sesame seed oil, J. Agric. Food Chem., 45, 1997, 3193-3196., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 31883019; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) NIST Spectra nist ri
      1440 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 31883019; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri
      1446 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 31883019; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) 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: 181.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 68.1±6.8 °C
Index of Refraction: 1.524
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.68
ACD/KOC (pH 5.5): 271.06
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.88
ACD/KOC (pH 7.4): 274.15
Polar Surface Area: 41 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 121.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.593  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  591.9
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1024.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.677E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -3.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7684  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3281
   Biowin6 (MITI Non-Linear Model):   0.3048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1675
 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):  72 Pa (0.54 mm Hg)
  Log Koa (Koawin est  ): 6.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-008 
       Octanol/air (Koa) model:  3.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-006 
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  2.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3282 E-12 cm3/molecule-sec
      Half-Life =     3.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.2
      Log Koc:  2.667 

 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 = 1.286 (BCF = 19.3)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.8  hours   (4.493 days)
    Half-Life from Model Lake :       1271  hours   (52.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.74            77.1         1000       
   Water     26              360          1000       
   Soil      70              720          1000       
   Sediment  0.207           3.24e+003    0          
     Persistence Time: 466 hr




                    

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