ChemSpider 2D Image | 2-Isobutyl-4,5-dimethyloxazole | C9H15NO

2-Isobutyl-4,5-dimethyloxazole

  • Molecular FormulaC9H15NO
  • Average mass153.221 Da
  • Monoisotopic mass153.115356 Da
  • ChemSpider ID499137

More details:






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

26131-91-9 [RN]
2-Isobutyl-4,5-dimethyl-1,3-oxazol [German] [ACD/IUPAC Name]
2-Isobutyl-4,5-dimethyl-1,3-oxazole [ACD/IUPAC Name]
2-Isobutyl-4,5-diméthyl-1,3-oxazole [French] [ACD/IUPAC Name]
2-Isobutyl-4,5-dimethyloxazole [ACD/IUPAC Name]
4,5-Dimethyl-2-(2-methylpropyl)oxazole
Oxazole, 4,5-dimethyl-2-(2-methylpropyl)- [ACD/Index Name]
T5N COJ B1Y1&1 D1 E1 [WLN]
2-(2-Methylpropyl)-4,5-dimethyloxazole
More...

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

31DA09P920 [DBID]
UNII:31DA09P920 [DBID]
UNII-31DA09P920 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1093 (estimated with error: 89) NIST Spectra mainlib_249528, replib_122108, replib_285050
      1330 (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: 26131919; 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):

      1044 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 26131919; 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
      1330 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 26131919; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 202.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 74.9±14.6 °C
Index of Refraction: 1.461
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.02
ACD/KOC (pH 5.5): 413.88
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.62
ACD/KOC (pH 7.4): 421.64
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 164.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Modified Grain method)
    Subcooled liquid VP: 0.457 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):  121.6
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.229E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.9285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2337
   Biowin6 (MITI Non-Linear Model):   0.1871
 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):  60.9 Pa (0.457 mm Hg)
  Log Koa (Koawin est  ): 6.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-008 
       Octanol/air (Koa) model:  4.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-006 
       Mackay model           :  3.94E-006 
       Octanol/air (Koa) model:  3.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2416 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-006 (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 = 1.807 (BCF = 64.17)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.06  hours   (1.419 days)
    Half-Life from Model Lake :      475.3  hours   (19.81 days)

 Removal In Wastewater Treatment:
    Total removal:               9.68  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.42  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.8             19.4         1000       
   Water     17.3            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.715           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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