ChemSpider 2D Image | XJ4261470 | C4H7NS

XJ4261470

  • Molecular FormulaC4H7NS
  • Average mass101.170 Da
  • Monoisotopic mass101.029922 Da
  • ChemSpider ID15985

More details:

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

219-071-6 [EINECS]
2346-00-1 [RN]
2-Methyl-2-thiazoline
2-Methyl-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-Methyl-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-Méthyl-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2-Thiazoline, 2-methyl-
4,5-Dihydro-2-methylthiazole
MFCD00005314 [MDL number]
T5N CS AUTJ B1 [WLN]
More...

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

8Z6UA8V7WN [DBID]
AIDS230595 [DBID]
AIDS-230595 [DBID]
BRN 0104274 [DBID]
M83406_ALDRICH [DBID]
UNII:8Z6UA8V7WN [DBID]
UNII-8Z6UA8V7WN [DBID]
W518123_ALDRICH [DBID]
ZINC02038687 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10 Alfa Aesar L01329
      3 Alfa Aesar L01329
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L01329
      H226 Alfa Aesar L01329
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L01329
      Warning Alfa Aesar L01329
  • Gas Chromatography

    • Retention Index (Kovats):

      850 (estimated with error: 89) NIST Spectra mainlib_231149, replib_109827, replib_70929

    • Retention Index (Normal Alkane):

      859 (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: 2346001; 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
      880 (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: 2346001; 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.) NIST Spectra nist ri
      883 (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: 2346001; 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
      1292 (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: 50 C; End T: 200 C; End time: 40 min; CAS no: 2346001; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
      1299 (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: 2346001; 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):

      876 (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; CAS no: 2346001; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822.) NIST Spectra nist ri
      856 (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: 2346001; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) NIST Spectra nist ri
      1303 (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: 2346001; 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
      1312 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 2346001; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) 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: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 37.2±0.0 °C
Index of Refraction: 1.591
Molar Refractivity: 29.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.55
ACD/KOC (pH 5.5): 59.93
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.95
ACD/KOC (pH 7.4): 92.87
Polar Surface Area: 38 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 86.1±7.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101 deg C
    BP  (exp database):  145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  658.7
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4510
   Biowin6 (MITI Non-Linear Model):   0.5244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5165
 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):  617 Pa (4.63 mm Hg)
  Log Koa (Koawin est  ): 5.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-009 
       Octanol/air (Koa) model:  8.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  6.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3374 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 1.325 (BCF = 21.13)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.46  hours
    Half-Life from Model Lake :      307.6  hours   (12.82 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.59            30.8         1000       
   Water     25.3            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 440 hr

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