ChemSpider 2D Image | 4,5-Dimethyl-2-propyl-1,3-thiazole | C8H13NS

4,5-Dimethyl-2-propyl-1,3-thiazole

  • Molecular FormulaC8H13NS
  • Average mass155.260 Da
  • Monoisotopic mass155.076874 Da
  • ChemSpider ID454518

More details:






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

255-604-9 [EINECS]
4,5-Dimethyl-2-propyl-1,3-thiazol [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-propyl-1,3-thiazole [ACD/IUPAC Name]
4,5-Diméthyl-2-propyl-1,3-thiazole [French] [ACD/IUPAC Name]
41981-72-0 [RN]
T5N CSJ B3 D1 E1 [WLN]
Thiazole, 4,5-dimethyl-2-propyl- [ACD/Index Name]
2-Propyl-4,5-dimethyI-thiazole
4,5-Dimethyl-2-propyl-Thiazole
EINECS 255-604-9

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

H1JNO61WBQ [DBID]
UNII:H1JNO61WBQ [DBID]
UNII-H1JNO61WBQ [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1210 (estimated with error: 89) NIST Spectra mainlib_30771, replib_121751, replib_249174
      1153 (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: 41981720; 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
      1500 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 5.5 m; Column type: Packed; Heat rate: 10 K/min; Start T: 70 C; End T: 175 C; Start time: 9 min; CAS no: 41981720; Active phase: PEG-20M; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Galt, A.M.; MacLeod, G., Headspace sampling of cooked beef aroma using Tenax GC, J. Agric. Food Chem., 32(1), 1984, 59-64.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1151 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 41981720; 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
      1153 (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: 41981720; 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
      1500 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 41981720; 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
    • Retention Index (Linear):

      1180 (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: 41981720; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 222.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 85.1±7.6 °C
Index of Refraction: 1.517
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 62.69
ACD/KOC (pH 5.5): 659.97
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.10
ACD/KOC (pH 7.4): 706.45
Polar Surface Area: 41 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 154.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0541  (Modified Grain method)
    Subcooled liquid VP: 0.078 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):  58.58
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -3.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8376
   Biowin2 (Non-Linear Model)     :   0.9266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3273
   Biowin6 (MITI Non-Linear Model):   0.2655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0828
 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):  10.4 Pa (0.078 mm Hg)
  Log Koa (Koawin est  ): 7.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-007 
       Octanol/air (Koa) model:  2.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  0.00022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1369 E-12 cm3/molecule-sec
      Half-Life =     2.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 2.085 (BCF = 121.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      81.62  hours   (3.401 days)
    Half-Life from Model Lake :      994.8  hours   (41.45 days)

 Removal In Wastewater Treatment:
    Total removal:              16.45  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.82  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            62           1000       
   Water     17.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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