ChemSpider 2D Image | Isoxazole | C3H3NO

Isoxazole

  • Molecular FormulaC3H3NO
  • Average mass69.062 Da
  • Monoisotopic mass69.021461 Da
  • ChemSpider ID8897

More details:






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

1,2-Oxazol [German] [ACD/IUPAC Name]
1,2-Oxazole [ACD/IUPAC Name]
1,2-Oxazole [French] [ACD/IUPAC Name]
206-018-7 [EINECS]
288-14-2 [RN]
Isoxazol
Isoxazole [ACD/Index Name] [Wiki]
"1,2-OXAZOLE"
[288-14-2]
More...

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

00SRW0M6PW [DBID]
151637_ALDRICH [DBID]
CHEBI:35595 [DBID]
MFCD00003149 [DBID]
NSC 137774 [DBID]
NSC137774 [DBID]
UNII:00SRW0M6PW [DBID]
UNII-00SRW0M6PW [DBID]
ZINC01420779 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L01607
      16-33 Alfa Aesar L01607
      3 Alfa Aesar L01607
      Danger Alfa Aesar L01607
      Danger Biosynth Q-201258
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L01607
      F Abblis Chemicals AB1008086
      FLAMMABLE Alfa Aesar L01607
      GHS02 Biosynth Q-201258
      H225 Alfa Aesar L01607
      H225 Biosynth Q-201258
      Highly Flammable SynQuest 4H44-1-00
      Highly Flammable/Corrosive/Store under Argon SynQuest 4H44-1-00
      IRRITANT, FLAMMABLE Matrix Scientific 024772
      P210 Biosynth Q-201258
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L01607
    • Chemical Class:

      A monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of isoxaz oles. ChEBI CHEBI:35595
  • Gas Chromatography
    • Retention Index (Kovats):

      591 (estimated with error: 89) NIST Spectra mainlib_233403, replib_73040
      590 (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: 288142; 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., 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: 288142; 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.) 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: 95.5±9.0 °C at 760 mmHg
Vapour Pressure: 51.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 8.9±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: 0.08
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.98
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.98
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) =  0.08
       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):  46.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  95 deg C
    VP  (exp database):  4.55E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.159e+005
       log Kow used: 0.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.67e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94220 mg/L
    Wat Sol (Exper. database match) =  167000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.48E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.638E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (exp database)
  Log Kaw used:  -2.994  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.074
      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):  6.07E+003 Pa (45.5 mm Hg)
  Log Koa (Koawin est  ): 3.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E-010 
       Octanol/air (Koa) model:  2.91E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.96E-008 
       Octanol/air (Koa) model:  2.33E-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): 2.87E-008 (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: 0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  2.48E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      20.47  hours
    Half-Life from Model Lake :        293  hours   (12.21 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.06            28.2         1000       
   Water     47.3            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 307 hr




                    

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