ChemSpider 2D Image | Oxazole | C3H3NO

Oxazole

  • Molecular FormulaC3H3NO
  • Average mass69.062 Da
  • Monoisotopic mass69.021461 Da
  • ChemSpider ID8898

More details:






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

1,3-Oxazol [German] [ACD/IUPAC Name]
1,3-Oxazole [ACD/IUPAC Name]
1,3-Oxazole [French] [ACD/IUPAC Name]
206-020-8 [EINECS]
288-42-6 [RN]
FJZ20I1LPS
Oxazole [ACD/Index Name] [Wiki]
1,3-Oxazole (en)
AGN-PC-0BSZQ0
More...

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

230138_ALDRICH [DBID]
AA-511/25015522 [DBID]
CHEBI:35597 [DBID]
ZINC02022896 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1934 12:00:00 AM Alfa Aesar L18341
      11-34 Alfa Aesar L18341
      16-26-36/37/39-45 Alfa Aesar L18341
      3 Alfa Aesar L18341
      Danger Alfa Aesar L18341
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L18341
      H225-H314 Alfa Aesar L18341
      Highly Flammable/Irritant/Corrosive/Air Sensitive/Keep Cold/Store under Argon SynQuest 4H56-1-T5, 59916
      Nov-34 Alfa Aesar L18341
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L18341
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH<smallsub>2</smallsub> at position 1 and N in place of CH at position 3. ChEBI CHEBI:35597
  • Gas Chromatography
    • Retention Index (Kovats):

      591 (estimated with error: 89) NIST Spectra mainlib_118710, replib_237
      580 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Use of a principle of non-additivity of sorption energies for calculation of retention indices of alkyloxazoles in capillary chromatography, Zh. Anal. Khim., 44, 1989, 2037-2042., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
      538 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 48(4), 1999, 726-729.) NIST Spectra nist ri
      1019 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 47 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Shenderyuk, V.V.; Zhuravleva, I.L.; Yakush, E.V., Use of a principle of non-additivity of sorption energies for calculation of retention indices of alkyloxazoles in capillary chromatography, Zh. Anal. Khim., 44, 1989, 2037-2042., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 288426; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Zhuravleva, I.L.; Shenderyuk, V.V.; Yakush, E.V.; Golovnya, R.V., Calculation of retention indexes of alkyloxazoles and alkylthiazoles in capillary chromatography, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6, 1990, 1204-1210, In original 1338-1344.) NIST Spectra nist ri
    • Retention Index (Lee):

      97.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 288426; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 69.5±9.0 °C at 760 mmHg
Vapour Pressure: 145.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±3.0 kJ/mol
Flash Point: 18.9±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.52
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.52
Polar Surface Area: 26 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 65.5±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) =  0.21
    Log Kow (Exper. database match) =  0.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  71.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  134  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  69.5 deg C
    VP  (exp database):  1.32E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.071e+005
       log Kow used: 0.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94220 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (exp database)
  Log Kaw used:  -3.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7147
   Biowin2 (Non-Linear Model)     :   0.8837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5313
   Biowin6 (MITI Non-Linear Model):   0.7094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E+004 Pa (132 mm Hg)
  Log Koa (Koawin est  ): 3.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-010 
       Octanol/air (Koa) model:  1.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-009 
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1000 E-12 cm3/molecule-sec
      Half-Life =     1.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.12 (expkow database)

 Volatilization from Water:
    Henry LC:  7.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.96  hours   (2.915 days)
    Half-Life from Model Lake :      832.9  hours   (34.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23            28.2         1000       
   Water     46.9            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 337 hr




                    

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