ChemSpider 2D Image | 3680 | C6H9NS

3680

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID25534

More details:






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

15679-12-6 [RN]
239-757-9 [EINECS]
2-ethyl-4-methyl thiazole
2-Ethyl-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Ethyl-4-methyl-1,3-thiazole [ACD/IUPAC Name]
2-Éthyl-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Ethyl-4-methylthiazole
3680
MFCD00036621 [MDL number]
T5N CSJ B2 E1 [WLN]
More...

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

LVC1ZV6X4U [DBID]
423599_ALDRICH [DBID]
CCRIS 4693 [DBID]
FEMA No. 3680 [DBID]
UNII:LVC1ZV6X4U [DBID]
UNII-LVC1ZV6X4U [DBID]
W368008_ALDRICH [DBID]
ZINC00396075 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to pale yellow liquid; nutty, green odour Food and Agriculture Organization of the United Nations 2-Ethyl-4-methylthiazole
      Not Available Novochemy [NC-33570]
    • Safety:

      10 Alfa Aesar A15642
      20/21/22 Novochemy [NC-33570]
      20/21/36/37/39 Novochemy [NC-33570]
      3 Alfa Aesar A15642
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15642
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A15642
      GHS02; GHS07 Biosynth Q-100185
      GHS07; GHS09 Novochemy [NC-33570]
      H226 Alfa Aesar A15642
      H226; H315; H319; H335 Biosynth Q-100185
      H332; H403 Novochemy [NC-33570]
      Irritant SynQuest 7H70-1-26
      P210; P261; P305+P351+P338 Biosynth Q-100185
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A15642
      P332+P313; P305+P351+P338 Novochemy [NC-33570]
      R52/53 Novochemy [NC-33570]
      Warning Alfa Aesar A15642
      Warning Biosynth Q-100185
      Warning Novochemy [NC-33570]
      Xi Abblis Chemicals AB1005962
  • Gas Chromatography
    • Retention Index (Kovats):

      1021 (estimated with error: 89) NIST Spectra mainlib_237561, replib_249170, replib_285241
      970 (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: 15679126; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Analogy of sorption properties of alkylthiazoles and alkyl-oxazoles and its use for the calculation of retention indexes in capillary gas chromatography, Zh. Anal. Khim., 46(2), 1991, 313-319., 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: 15679126; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
      964 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 100 C; CAS no: 15679126; Active phase: Apiezon L; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Yakush, E.V.; Golovnya, R.V.; Zhuravleva, I.L.; Grigor'eva, D.N., Thermodynamic criterion and its use for identification of alkylthiazols from gas chromatographic data, Zh. Anal. Khim., 41, 1986, 884-889.) NIST Spectra nist ri
      1349 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 15679126; Active phase: PEG-40M; Carrier gas: He; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Analogy of sorption properties of alkylthiazoles and alkyl-oxazoles and its use for the calculation of retention indexes in capillary gas chromatography, Zh. Anal. Khim., 46(2), 1991, 313-319., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 15679126; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      948 (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: 15679126; 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
      955 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679126; 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
      1331 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679126; 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
      1352 (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: 15679126; 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
    • Retention Index (Linear):

      948 (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: 15679126; 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
      1322 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 15679126; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1368 (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: 15679126; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 173.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 54.4±0.0 °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: 2.09
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.59
ACD/KOC (pH 5.5): 291.53
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.87
ACD/KOC (pH 7.4): 295.74
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 =   5.6900 E-12 cm3/molecule-sec
      Half-Life =     1.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.557 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    :  454.7
      Log Koc:  2.658 

 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       2.87            45.1         1000       
   Water     26.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 460 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form