ChemSpider 2D Image | 2-Isobutyl-4,5-dimethyl-1,3-thiazole | C9H15NS

2-Isobutyl-4,5-dimethyl-1,3-thiazole

  • Molecular FormulaC9H15NS
  • Average mass169.287 Da
  • Monoisotopic mass169.092514 Da
  • ChemSpider ID94354

More details:

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

258-586-0 [EINECS]
2-Isobutyl-4,5-dimethyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isobutyl-4,5-dimethyl-1,3-thiazole [ACD/IUPAC Name]
2-Isobutyl-4,5-diméthyl-1,3-thiazole [French] [ACD/IUPAC Name]
33126540 [Beilstein]
4,5-Dimethyl-2-(2-methylpropyl)-1,3-thiazole
53498-32-1 [RN]
geranium thiazole
T5N CSJ B1Y1&1 D1 E1 [WLN]
Thiazole, 4,5-dimethyl-2-(2-methylpropyl)- [ACD/Index Name]
More...

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

5P82VD25ZI [DBID]
CCRIS 4693 [DBID]
UNII:5P82VD25ZI [DBID]
UNII-5P82VD25ZI [DBID]
ZINC02510294 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22554
      36/37/38 Alfa Aesar B22554
      H315-H319-H335 Alfa Aesar B22554
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22554
      Warning Alfa Aesar B22554
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22554
  • Gas Chromatography

    • Retention Index (Kovats):

      1246 (estimated with error: 89) NIST Spectra mainlib_249183, replib_285052

    • Retention Index (Normal Alkane):

      1193 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53498321; 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
      1183 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; CAS no: 53498321; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lorenz, G.; Stern, D.J.; Flath, R.A.; Haddon, W.F.; Tillin, S.J.; Teranishi, R., Identification of sheep liver volatiles, J. Agric. Food Chem., 31, 1983, 1052-1057.) NIST Spectra nist ri
      1185 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; CAS no: 53498321; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lorenz, G.; Stern, D.J.; Flath, R.A.; Haddon, W.F.; Tillin, S.J.; Teranishi, R., Identification of sheep liver volatiles, J. Agric. Food Chem., 31, 1983, 1052-1057.) NIST Spectra nist ri
      1517 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 53498321; 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):

      1207 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 53498321; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1215 (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: 53498321; 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
      1225 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (10min) =>40C/min => 40C (2min) => 4C/min => 280C; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; Start time: 2 min; CAS no: 53498321; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S., Investigation of the reaction between ammonium sulfide, aldehydes, and .alpha.-dicarbonyls to form some lipid-Maillard interaction products found in cooked beef, J. Agric. Food Chem., 45, 1997, 3595-3602.) NIST Spectra nist ri
      1224 (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 (10min) =>40C/min => 40C (2min) => 4C/min => 280C; CAS no: 53498321; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., Novel thiazoles and 3-thiazolines in cooked beef aroma, J. Agric. Food Chem., 45, 1997, 3603-3607.) NIST Spectra nist ri
      1514 (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: 220 C; End time: 30 min; Start time: 5 min; CAS no: 53498321; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) 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: 235.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 90.7±7.6 °C
Index of Refraction: 1.510
Molar Refractivity: 51.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 122.53
ACD/KOC (pH 5.5): 1073.82
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 127.97
ACD/KOC (pH 7.4): 1121.52
Polar Surface Area: 41 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 170.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0356  (Modified Grain method)
    Subcooled liquid VP: 0.0539 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):  22.21
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.570E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.1265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3542
 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):  7.19 Pa (0.0539 mm Hg)
  Log Koa (Koawin est  ): 7.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  5.36E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-005 
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  0.000428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5416 E-12 cm3/molecule-sec
      Half-Life =     1.930 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2144
      Log Koc:  3.331 

 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 = 2.407 (BCF = 255.1)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      64.81  hours   (2.7 days)
    Half-Life from Model Lake :      816.1  hours   (34 days)

 Removal In Wastewater Treatment:
    Total removal:              31.83  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.04  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            46.3         1000       
   Water     16.2            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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