ChemSpider 2D Image | 3-(3-oxo-2H-1,2-oxazol-5-yl)propanoic acid | C6H7NO4

3-(3-oxo-2H-1,2-oxazol-5-yl)propanoic acid

  • Molecular FormulaC6H7NO4
  • Average mass157.124 Da
  • Monoisotopic mass157.037506 Da
  • ChemSpider ID2413420

More details:

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

3-(3-Oxo-2,3-dihydro-1,2-oxazol-5-yl)propanoic acid [ACD/IUPAC Name]
3-(3-Oxo-2,3-dihydro-1,2-oxazol-5-yl)propansäure [German] [ACD/IUPAC Name]
3-(3-oxo-2,3-dihydroisoxazol-5-yl)propanoic acid
3-(3-oxo-2H-1,2-oxazol-5-yl)propanoic acid
5-Isoxazolepropanoic acid, 2,3-dihydro-3-oxo- [ACD/Index Name]
75989-19-4 [RN]
Acide 3-(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)propanoïque [French] [ACD/IUPAC Name]
[75989-19-4] [RN]
3-(3-hydroxy-5-isoxazolyl)propanoic acid
3-(3-hydroxyisoxazol-5-yl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12342197 [DBID]
MFCD07186473 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.518
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): -1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.54
    ACD/LogD (pH 7.4): -2.86
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 112.3±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.47E-005 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):  1.869e+005
       log Kow used: -0.50 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.8054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2165  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5309
   Biowin6 (MITI Non-Linear Model):   0.5029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0013
 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):  0.00596 Pa (4.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4454 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.766E+009  hours   (1.986E+008 days)
    Half-Life from Model Lake : 5.199E+010  hours   (2.166E+009 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       3.7e-006        5.23         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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