ChemSpider 2D Image | 3-Oxo-2,3-dihydroisoxazole-5-carbaldehyde | C4H3NO3

3-Oxo-2,3-dihydroisoxazole-5-carbaldehyde

  • Molecular FormulaC4H3NO3
  • Average mass113.072 Da
  • Monoisotopic mass113.011292 Da
  • ChemSpider ID4481748

More details:

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

3-Oxo-2,3-dihydro-1,2-oxazol-5-carbaldehyd [German] [ACD/IUPAC Name]
3-Oxo-2,3-dihydro-1,2-oxazole-5-carbaldehyde [ACD/IUPAC Name]
3-Oxo-2,3-dihydro-1,2-oxazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
3-Oxo-2,3-dihydroisoxazole-5-carbaldehyde
5777-21-9 [RN]
5-Isoxazolecarboxaldehyde, 2,3-dihydro-3-oxo- [ACD/Index Name]
3-hydroxyisoxazole-5-carbaldehyde
3-Hydroxy-isoxazole-5-carbaldehyde

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

Density: 1.5±0.1 g/cm3
Boiling Point: 306.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 139.2±22.3 °C
Index of Refraction: 1.584
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.50
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.35
Polar Surface Area: 63 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 75.5±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00042  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  4.266e+005
       log Kow used: -0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -8.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9783
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7933
   Biowin6 (MITI Non-Linear Model):   0.8843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8851
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 8.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7191 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.923 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
      Half-Life =    40.929 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.431
      Log Koc:  0.647 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+007  hours   (6.342E+005 days)
    Half-Life from Model Lake : 1.661E+008  hours   (6.919E+006 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       0.000962        7.78         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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