ChemSpider 2D Image | 2-Ethyl-4,5-dimethylthiazole | C7H11NS

2-Ethyl-4,5-dimethylthiazole

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID456107

More details:

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

1071904 [Beilstein]
2-Ethyl-4,5-dimethyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Éthyl-4,5-diméthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Ethyl-4,5-dimethylthiazole [ACD/IUPAC Name]
873-64-3 [RN]
T5N CSJ B2 D1 E1 [WLN]
Thiazole, 2-ethyl-4,5-dimethyl- [ACD/Index Name]
MFCD00053125 [MDL number]

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

34N4WYF56I [DBID]
556718_ALDRICH [DBID]
UNII:34N4WYF56I [DBID]
UNII-34N4WYF56I [DBID]
ZINC02510290 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1111 (estimated with error: 89) NIST Spectra mainlib_109611, replib_249184
      1077 (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: 873643; 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: 873643; 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
      1073 (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: 873643; 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
      1439 (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: 873643; 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: 873643; 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):

      1065 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 873643; 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
      1073 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 100 C; CAS no: 873643; Active phase: Apieson L; Carrier gas: Argon; Substrate: Chromosorb G AW (80-100 mesh); Data type: Normal alkane RI; Authors: Golovnya, R.V.; Zhuravleva, I.L.; Yakush, E.V., Calculation of the thermidynamic values of alkylthiazoles from the Kovats retention indices on the basis on the non-linear additivity principle, Chromatographia, 23(8), 1987, 595-598.) NIST Spectra nist ri
      1429 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 873643; 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
      1441 (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: 873643; 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
      1442 (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: 873643; 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):

      1105 (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: 873643; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 74.5±7.6 °C
Index of Refraction: 1.522
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.21
ACD/KOC (pH 5.5): 429.21
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.20
ACD/KOC (pH 7.4): 454.20
Polar Surface Area: 41 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 137.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Modified Grain method)
    Subcooled liquid VP: 0.202 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.1
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -3.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8443
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3196
   Biowin6 (MITI Non-Linear Model):   0.2607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1088
 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):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 6.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  9.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7733 E-12 cm3/molecule-sec
      Half-Life =     3.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.8
      Log Koc:  2.876 

 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 = 1.707 (BCF = 50.94)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.9  hours   (4.289 days)
    Half-Life from Model Lake :       1223  hours   (50.94 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.81  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            92.6         1000       
   Water     18.5            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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