ChemSpider 2D Image | 2-Ethylthiazole | C5H7NS

2-Ethylthiazole

  • Molecular FormulaC5H7NS
  • Average mass113.181 Da
  • Monoisotopic mass113.029922 Da
  • ChemSpider ID76718

More details:

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

15679-09-1 [RN]
239-755-8 [EINECS]
2-Ethyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Ethyl-1,3-thiazole [ACD/IUPAC Name]
2-Éthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Ethylthiazole
MFCD00085193 [MDL number]
T5N CSJ B2 [WLN]
Thiazole, 2-ethyl- [ACD/Index Name]
"2-ETHYL-1,3-THIAZOLE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KFC56019MI [DBID]
156799-1 [DBID]
UNII:KFC56019MI [DBID]
UNII-KFC56019MI [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      932 (estimated with error: 89) NIST Spectra mainlib_237700, replib_285251

    • Retention Index (Normal Alkane):

      867 (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: 15679091; 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
      869 (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: 15679091; 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
      879 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679091; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      887 (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: 15679091; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri
      875.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679091; Active phase: SE-30; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri
      1300 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679091; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1304 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 15679091; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1319 (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: 15679091; 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., 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: 15679091; 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
      1317 (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: 15679091; 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
      1307.9 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679091; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri

    • Retention Index (Linear):

      867 (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: 15679091; 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
      869 (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: 15679091; 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
      906 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 15679091; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 145.8±9.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 40.5±7.6 °C
Index of Refraction: 1.527
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.03
ACD/KOC (pH 5.5): 140.29
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.08
ACD/KOC (pH 7.4): 141.28
Polar Surface Area: 41 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 105.0±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1954
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3056.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7483
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3366
   Biowin6 (MITI Non-Linear Model):   0.3528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4439
 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):  197 Pa (1.48 mm Hg)
  Log Koa (Koawin est  ): 5.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-008 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  9.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5801 E-12 cm3/molecule-sec
      Half-Life =     2.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-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 = 0.864 (BCF = 7.314)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      112.1  hours   (4.671 days)
    Half-Life from Model Lake :       1312  hours   (54.68 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.53            56           1000       
   Water     30.6            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 431 hr

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