ChemSpider 2D Image | 2-Isopropyl-4,5-dimethylthiazole | C8H13NS

2-Isopropyl-4,5-dimethylthiazole

  • Molecular FormulaC8H13NS
  • Average mass155.260 Da
  • Monoisotopic mass155.076874 Da
  • ChemSpider ID37256

More details:






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

2-Isopropyl-4,5-dimethyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isopropyl-4,5-dimethyl-1,3-thiazole [ACD/IUPAC Name]
2-Isopropyl-4,5-diméthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Isopropyl-4,5-dimethylthiazole [ACD/IUPAC Name]
4,5-Dimethyl-2-(1-methylethyl)thiazole
53498-30-9 [RN]
T5N CSJ BY1&1 D1 E1 [WLN]
Thiazole, 4,5-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
(5-methyl-2-furanyl)boronic acid
More...

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

WYM46TUJ40 [DBID]
CCRIS 4693 [DBID]
UNII:WYM46TUJ40 [DBID]
UNII-WYM46TUJ40 [DBID]
ZINC02003668 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37490]
    • Safety:

      20/21/22 Novochemy [NC-37490]
      20/21/36/37/39 Novochemy [NC-37490]
      GHS07; GHS09 Novochemy [NC-37490]
      H332; H403 Novochemy [NC-37490]
      P332+P313; P305+P351+P338 Novochemy [NC-37490]
      R52/53 Novochemy [NC-37490]
      Warning Novochemy [NC-37490]
  • Gas Chromatography
    • Retention Index (Kovats):

      1146 (estimated with error: 89) NIST Spectra mainlib_109609, replib_249177, replib_285516
    • Retention Index (Normal Alkane):

      1109 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53498309; 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
      1097 (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: 53498309; 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
      1102 (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: 53498309; 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
      1439 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 53498309; 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):

      1139 (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: 53498309; 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
      1436 (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: 53498309; 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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 75.9±7.6 °C
Index of Refraction: 1.514
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 58.54
ACD/KOC (pH 5.5): 631.20
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.70
ACD/KOC (pH 7.4): 665.32
Polar Surface Area: 41 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 154.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Modified Grain method)
    Subcooled liquid VP: 0.138 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):  67.69
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.56 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]:  3.471E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -3.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.970
      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)    :   0.3242
   Biowin6 (MITI Non-Linear Model):   0.2610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1480
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 6.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  2.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.000183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9466 E-12 cm3/molecule-sec
      Half-Life =     2.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 2.029 (BCF = 106.8)
       log Kow used: 3.54 (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:              14.38  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.75  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            65           1000       
   Water     17.4            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement