ChemSpider 2D Image | Isoxazole-4-carboxylic acid | C4H3NO3

Isoxazole-4-carboxylic acid

  • Molecular FormulaC4H3NO3
  • Average mass113.072 Da
  • Monoisotopic mass113.011292 Da
  • ChemSpider ID2282876

More details:

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

1,2-Oxazol-4-carbonsäure [German] [ACD/IUPAC Name]
1,2-Oxazole-4-carboxylic acid [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid [ACD/Index Name]
6436-62-0 [RN]
Acide 1,2-oxazole-4-carboxylique [French] [ACD/IUPAC Name]
Isoxazole-4-carboxylic acid
(carboxy)isoxazolyl
[6436-62-0] [RN]
4-carboxy isoxazole
4-Carboxy-1,2-oxazole
More...

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

MFCD06738806 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 321.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 148.1±20.4 °C
    Index of Refraction: 1.517
    Molar Refractivity: 23.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 9.3±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 78.0±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) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0502  (Modified Grain method)
    Subcooled liquid VP: 0.0877 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):  8.794e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0989e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8706
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0372  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7692
   Biowin6 (MITI Non-Linear Model):   0.8751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9108
 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):  11.7 Pa (0.0877 mm Hg)
  Log Koa (Koawin est  ): 7.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-007 
       Octanol/air (Koa) model:  6.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  0.000531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8895 E-12 cm3/molecule-sec
      Half-Life =     2.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.461E+005  hours   (2.275E+004 days)
    Half-Life from Model Lake : 5.958E+006  hours   (2.482E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0265          66           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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