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Search term: OFLXNHNYPQPQKW (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 3555 | C7H11NS

3555

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID55688

More details:






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

15679-13-7 [RN]
239-758-4 [EINECS]
2-Isopropyl-4-methyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isopropyl-4-methyl-1,3-thiazole [ACD/IUPAC Name]
2-Isopropyl-4-méthyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Isopropyl-4-methylthiazole [ACD/IUPAC Name]
3555
4-Methyl-2-(1-methylethyl)-1,3-thiazole
4-Methyl-2-(1-methylethyl)thiazole
More...

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

NQF7JO3MUP [DBID]
CCRIS 4693 [DBID]
FEMA No. 3555 [DBID]
UNII:NQF7JO3MUP [DBID]
UNII-NQF7JO3MUP [DBID]
W355518_ALDRICH [DBID]
ZINC01081496 [DBID]
  • Experimental Physico-chemical Properties
  • 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]
    • Chemical Class:

      A 1,3-thiazole that is substituted at positions 2 and 4 by isopropyl and methyl groups, respectively. A fruit flavour intensifier, it has a peach flavour with distinct vegetable and tropical notes. Al so used in apricot, nectarine, durian, mango, pear and blackcurrant flavours. Present in Indonesian durian fruit (<ital>Durio zibethinus</ital>), red tomatoes, yeast extract, coriander seed oil, and r oast meats. ChEBI CHEBI:133679
  • 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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