ChemSpider 2D Image | 2-Methylthiazolidine | C4H9NS

2-Methylthiazolidine

  • Molecular FormulaC4H9NS
  • Average mass103.186 Da
  • Monoisotopic mass103.045570 Da
  • ChemSpider ID29856

More details:

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

24050-16-6 [RN]
2-Methyl-1,3-thiazolidin [German] [ACD/IUPAC Name]
2-Methyl-1,3-thiazolidine [ACD/IUPAC Name]
2-Méthyl-1,3-thiazolidine [French] [ACD/IUPAC Name]
2-METHYLTETRAHYDROTHIAZOLE
2-Methylthiazolidine
4-27-00-00661 [Beilstein]
Methyl-2 thiazolidine [French]
T5M CSTJ B1 [WLN]
Thiazolidine, 2-methyl- [ACD/Index Name]
More...

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

938P672IFL [DBID]
MFCD00053110 [DBID]
UNII:938P672IFL [DBID]
BRN 0102519 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10-36/37/38 Alfa Aesar B22537
      23-26-37 Alfa Aesar B22537
      3 Alfa Aesar B22537
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22537
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22537
      H226-H315-H319-H335 Alfa Aesar B22537
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22537
      Warning Alfa Aesar B22537
  • Gas Chromatography

    • Retention Index (Kovats):

      947 (estimated with error: 89) NIST Spectra mainlib_250051, replib_74088
      890 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min)=>200C(2C/min); CAS no: 24050166; Active phase: DB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
      1415 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 24050166; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 39(2), 1991, 370-373.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      900 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C =>2C/min =>130C =>4C/min =>250C (25min); CAS no: 24050166; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471.) NIST Spectra nist ri
      889 (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: 4 K/min; Start T: 70 C; End T: 180 C; CAS no: 24050166; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, T.-C.; Huang, L.-Z.; Ho, C.-T., Mechanistic studies on thiazolidine formation in aldehyde/cysteamine model systems, J. Agric. Food Chem., 46(1), 1998, 224-227.) NIST Spectra nist ri
      932 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35 0C (2 min) ^ 30 0C/min -> 60 0C (1 min) ^ 6 0C/min -> 250 0C (10 min); CAS no: 24050166; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Didzbalis, J.; Ho, C.-T., Analysis of low molecular weight aldehydes formed during the Mallard reaction, ACS Symposium Series, 794, 2001, 196-107., Program type: Ramp; Column cl... (show more) ass: Semi-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: 250 C; Start time: 5 min; CAS no: 24050166; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri
      934 (Program type: Ramp; Column cl... (show more) ass: Semi-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: 160 C; Start time: 5 min; CAS no: 24050166; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri
      1415 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 180 0C ^ 10 0C/min -> 180 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Devaud, S.; Fay, L.B.; Blank, I.; Juillerat, M.A., Biogeneration of roasted noted based on 2-acetyl-2-thiazoline and the precursor 2-(1-hydroxyethyl)-4,5-dihydrothiazole, 2002., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 oC/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazolidine and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazoline, by combined bio and thermal approaches, J. Agr. Food Chem., 50(8), 2002, 2350-2355.) NIST Spectra nist ri
      1418 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 180 0C ^ 10 0C/min -> 180 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Devaud, S.; Fay, L.B.; Blank, I.; Juillerat, M.A., Biogeneration of roasted noted based on 2-acetyl-2-thiazoline and the precursor 2-(1-hydroxyethyl)-4,5-dihydrothiazole, 2002.) NIST Spectra nist ri
      1422 (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: 24050166; 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

    • Retention Index (Linear):

      893 (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: 24050166; 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
      1415 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min); CAS no: 24050166; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rhlid, R.B.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera, F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazoline and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazole, by combined bio and thermal approaches, J. Agric. Food Chem., 50, 2002, 2350-2355.) NIST Spectra nist ri
      1418 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min); CAS no: 24050166; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rhlid, R.B.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera, F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazoline and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazole, by combined bio and thermal approaches, J. Agric. Food Chem., 50, 2002, 2350-2355.) NIST Spectra nist ri
      1434 (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: 24050166; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 168.6±15.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 55.8±20.4 °C
Index of Refraction: 1.489
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.21
Polar Surface Area: 37 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 104.2±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.572e+005
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1349e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -2.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8523
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4908
   Biowin6 (MITI Non-Linear Model):   0.4074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7332
 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):  325 Pa (2.44 mm Hg)
  Log Koa (Koawin est  ): 2.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-009 
       Octanol/air (Koa) model:  2.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-007 
       Mackay model           :  7.38E-007 
       Octanol/air (Koa) model:  1.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.5056 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.01
      Log Koc:  1.914 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.27  hours
    Half-Life from Model Lake :        230  hours   (9.582 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.402           1.53         1000       
   Water     49.6            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0922          3.24e+003    0          
     Persistence Time: 264 hr

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