2-Isopropyl-4-methylthiazole C7H11NS structure

Flashcard maker : James Hopper

Molecular Formula C7H11NS
Average mass 141.234 Da
Density 1.0±0.1 g/cm3
Boiling Point 180.9±9.0 °C at 760 mmHg
Flash Point 58.3±0.0 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 138.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      174-176 °C Alfa Aesar
      92 °C / 50 mm Hg (186.3569 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations 2-Isopropyl-4-methylthiazole
      174-176 °C Alfa Aesar A13532
      174-176 °C Oakwood
      [009624]
      92 °C Biosynth Q-100186
      174-176 °C LabNetwork LN00225230
      10 °C / 59 mmHg (80.467 °C / 760 mmHg)
      FooDB FDB016151
    • Experimental Flash Point:

      60 °C Alfa Aesar
      60 °C Alfa Aesar
      58 °C Biosynth Q-100186
      60 °F (15.5556 °C)
      Alfa Aesar A13532
      58.3 °C Oakwood
      [009624]
      58.3 °C LabNetwork LN00225230
    • Experimental Gravity:

      1.001 g/mL Biosynth Q-100186
      1 g/mL Alfa Aesar A13532
      1 g/mL Oakwood
      [009624]
      1 g/mL Fluorochem
      58 g/mL Biosynth Q-100186
      1 g/l Fluorochem 009624
    • Experimental Refraction Index:

      1.5 Alfa Aesar A13532
      1.48-1.502 Food and Agriculture Organization of the United Nations 2-Isopropyl-4-methylthiazole
      20 FooDB FDB016151
  • Miscellaneous
    • Appearance:

      Colourless to pale yellow liquid; green, herbaceous, vegetable, earthy odour Food and Agriculture Organization of the United Nations 2-Isopropyl-4-methylthiazole
      Not Available Novochemy
      [NC-33571]
    • Safety:

      20/21/22 Novochemy
      [NC-33571]
      20/21/36/37/39 Novochemy
      [NC-33571]
      23-26-37-60 Alfa Aesar A13532
      3 Alfa Aesar A13532
      36/37/38 Alfa Aesar A13532
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13532
      GHS07 Biosynth Q-100186
      GHS07; GHS09 Novochemy
      [NC-33571]
      H226-H315-H319-H335 Alfa Aesar A13532
      H315; H319; H335 Biosynth Q-100186
      H332; H403 Novochemy
      [NC-33571]
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13532
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100186
      P332+P313; P305+P351+P338 Novochemy
      [NC-33571]
      R52/53 Novochemy
      [NC-33571]
      TBC SynQuest 7H70-1-46
      Warning Alfa Aesar A13532
      Warning Biosynth Q-100186
      Warning Novochemy
      [NC-33571]
  • Gas Chromatography
    • Retention Index (Kovats):

      1057 (estimated with error: 89) NIST Spectra mainlib_237118, replib_249172, replib_30768
    • Retention Index (Normal Alkane):

      1000 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679137; 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
      1021 (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: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 15679137; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1022 (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: 2 K/min; Start T: 40 C; End T: 300 C; CAS no: 15679137; Active phase: SE-54; Carrier gas: He; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Weenen, H.; Koolhaas, W.E.; Apriyantono, A., Sulfur-containing volatiles of durian fruits (Durio zibethinus Murr.), J. Agric. Food Chem., 44, 1996, 3291-3293.) NIST Spectra nist ri
      1339 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679137; 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

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 180.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 58.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.79
ACD/KOC (pH 5.5): 421.66
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.24
ACD/KOC (pH 7.4): 427.32
Polar Surface Area: 41 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 138.5±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) = 3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 197.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.364 (Modified Grain method)
 Subcooled liquid VP: 0.364 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): 228.5
 log Kow used: 3.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 553.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.22E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.960E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.00 (KowWin est)
 Log Kaw used: -3.474 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.474
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7896
 Biowin2 (Non-Linear Model) : 0.8964
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7374 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5069 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3327
 Biowin6 (MITI Non-Linear Model): 0.3051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1284
 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): 48.5 Pa (0.364 mm Hg)
 Log Koa (Koawin est ): 6.474
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.18E-008 
 Octanol/air (Koa) model: 7.31E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-006 
 Mackay model : 4.95E-006 
 Octanol/air (Koa) model: 5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8087 E-12 cm3/molecule-sec
 Half-Life = 1.571 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.851 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.59E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 717.6
 Log Koc: 2.856 

 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 = 1.607 (BCF = 40.47)
 log Kow used: 3.00 (estimated)

 Volatilization from Water:
 Henry LC: 8.22E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 85.86 hours (3.577 days)
 Half-Life from Model Lake : 1036 hours (43.18 days)

 Removal In Wastewater Treatment:
 Total removal: 6.12 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.55 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 1.2 37.7 1000 
 Water 19.1 900 1000 
 Soil 79.3 1.8e+003 1000 
 Sediment 0.434 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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