ChemSpider 2D Image | Ethyl 5-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-4,5-dihydro-3-isoxazolecarboxylate | C15H14N2O6

Ethyl 5-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-4,5-dihydro-3-isoxazolecarboxylate

  • Molecular FormulaC15H14N2O6
  • Average mass318.281 Da
  • Monoisotopic mass318.085175 Da
  • ChemSpider ID2045752

More details:

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

251097-81-1 [RN]
3-Isoxazolecarboxylic acid, 5-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-4,5-dihydro-, ethyl ester [ACD/Index Name]
5-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]méthyl}-4,5-dihydro-1,2-oxazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-4,5-dihydro-3-isoxazolecarboxylate
Ethyl 5-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazol-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 5-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}-4,5-dihydro-3-isoxazolecarboxylate
ethyl 5-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
ethyl 5-{[(1,3-dioxoisoindol-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
ETHYL-5-(((1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)OXY)METHYL)-4,5-DIHYDRO-3-ISOXAZOLECARBOXYLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 455.6±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±30.4 °C
    Index of Refraction: 1.643
    Molar Refractivity: 77.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.14
    ACD/KOC (pH 5.5): 142.10
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.14
    ACD/KOC (pH 7.4): 142.10
    Polar Surface Area: 95 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 57.2±7.0 dyne/cm
    Molar Volume: 214.5±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-011  (Modified Grain method)
    Subcooled liquid VP: 9.53E-009 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):  19.41
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3278 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7702
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5181
 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):  1.27E-006 Pa (9.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8601 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.3
      Log Koc:  2.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.729 (BCF = 53.55)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+008  hours   (7.042E+006 days)
    Half-Life from Model Lake : 1.844E+009  hours   (7.683E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00625         13.6         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.397           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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