ChemSpider 2D Image | MFCD07369793 | C6H7NOS

MFCD07369793

  • Molecular FormulaC6H7NOS
  • Average mass141.191 Da
  • Monoisotopic mass141.024841 Da
  • ChemSpider ID4482312

More details:

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

1-(4-Methyl-1,3-thiazol-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(4-Methyl-1,3-thiazol-2-yl)ethanone [ACD/IUPAC Name]
1-(4-Méthyl-1,3-thiazol-2-yl)éthanone [French] [ACD/IUPAC Name]
1-(4-Methylthiazol-2-yl)ethanone
2-Acetyl-4-methylthiazole
616-211-1 [EINECS]
7533-07-5 [RN]
Ethanone, 1-(4-methyl-2-thiazolyl)- [ACD/Index Name]
MFCD07369793
T5N CSJ BV1 E1 [WLN]
More...

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

05.07.7533 [DBID]
656313_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7533075; 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
      1665 (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: 7533075; 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):

      1076 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 7533075; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      1078 (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: 7533075; 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
      1085 (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: 220 C; End time: 10 min; CAS no: 7533075; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Comparison of the volatile compounds formed from the thermal reaction of glucose with cysteine and glutathione, J. Agric. Food Chem., 39, 1991, 760-763., 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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 40 min; CAS no: 7533075; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Izzo, H.V.; Ho, C.-T., Isolation and identification of the volatile components of an extruded autolyzed yeast extract, J. Agric. Food Chem., 39, 1991, 2245-2248.) NIST Spectra nist ri
      1136 (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: 20 min; Start time: 5 min; CAS no: 7533075; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri
      1118 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 7533075; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri
      1128 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: OC (5min) => 60C/min => 60C(5min) =>4C/min => 250C; CAS no: 7533075; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Aroma volatiles generated during extrusion cooking of maize flour, J. Agric. Food Chem., 46, 1998, 1479-1487.) NIST Spectra nist ri
      1685 (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; End time: 30 min; Start time: 5 min; CAS no: 7533075; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 233.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.3±25.4 °C
Index of Refraction: 1.539
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.03
ACD/KOC (pH 5.5): 76.87
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.03
ACD/KOC (pH 7.4): 76.88
Polar Surface Area: 58 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 119.9±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0526  (Modified Grain method)
    Subcooled liquid VP: 0.0815 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):  7504
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39200 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -6.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7418
   Biowin2 (Non-Linear Model)     :   0.7555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7898  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.4329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1026
 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):  10.9 Pa (0.0815 mm Hg)
  Log Koa (Koawin est  ): 7.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.97E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5697 E-12 cm3/molecule-sec
      Half-Life =     2.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.57
      Log Koc:  1.608 

 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 = -0.600 (BCF = 0.2512)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.035E+004  hours   (3765 days)
    Half-Life from Model Lake : 9.857E+005  hours   (4.107E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.163           71.9         1000       
   Water     32.8            360          1000       
   Soil      67              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 611 hr

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