ChemSpider 2D Image | isoxazolin-5-one | C3H3NO2

isoxazolin-5-one

  • Molecular FormulaC3H3NO2
  • Average mass85.061 Da
  • Monoisotopic mass85.016380 Da
  • ChemSpider ID11332052

More details:

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

1,2-Oxazol-5(4H)-on [German] [ACD/IUPAC Name]
1,2-Oxazol-5(4H)-one [ACD/IUPAC Name]
1,2-Oxazol-5(4H)-one [French] [ACD/IUPAC Name]
1072-48-6 [RN]
5(4H)-Isoxazolone [ACD/Index Name]
isoxazolin-5-one
4,5-dihydro-1,2-oxazol-5-one
43228-53-1 [RN]
4H-1,2-OXAZOL-5-ONE
Isoxazol-5(4H)-one
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 105.5±23.0 °C at 760 mmHg
Vapour Pressure: 29.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 35.7±17.1 °C
Index of Refraction: 1.548
Molar Refractivity: 19.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.44
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.44
Polar Surface Area: 39 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 60.2±7.0 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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.515  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.698e+005
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.605E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.8582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0112  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.5442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7555
 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):  62.7 Pa (0.47 mm Hg)
  Log Koa (Koawin est  ): 1.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-008 
       Octanol/air (Koa) model:  6.84E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  5.47E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7551 E-12 cm3/molecule-sec
      Half-Life =     6.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.168
      Log Koc:  0.962 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.193  hours
    Half-Life from Model Lake :        134  hours   (5.583 days)

 Removal In Wastewater Treatment:
    Total removal:               7.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.4            146          1000       
   Water     46              360          1000       
   Soil      37.6            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 243 hr

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