ChemSpider 2D Image | 2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxylate | C20H19N3O7

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxylate

  • Molecular FormulaC20H19N3O7
  • Average mass413.381 Da
  • Monoisotopic mass413.122314 Da
  • ChemSpider ID12780905

More details:

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

1,3-Dioxo-2-(tétrahydro-2-furanylméthyl)-5-isoindolinecarboxylate de 2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1H-Isoindole-5-carboxylic acid, 2,3-dihydro-1,3-dioxo-2-[(tetrahydro-2-furanyl)methyl]-, 2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolinecarboxylate [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-5-carboxylate
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl-1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
1,3-Dioxo-2-(tetrahydro-furan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester
2-((5-methylisoxazol-3(2H)-ylidene)amino)-2-oxoethyl 1,3-dioxo-2-((tetrahydrofuran-2-yl)methyl)isoindoline-5-carboxylate
2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-carboxylate
2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl 1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-5-carboxylate
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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: 707.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.4±3.0 kJ/mol
    Flash Point: 381.5±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.87
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.50
    ACD/KOC (pH 5.5): 132.92
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.50
    ACD/KOC (pH 7.4): 132.87
    Polar Surface Area: 128 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 283.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-016  (Modified Grain method)
    Subcooled liquid VP: 7.6E-013 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):  160.5
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1519.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -19.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6424
   Biowin2 (Non-Linear Model)     :   0.7421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8393
 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):  1.01E-010 Pa (7.6E-013 mm Hg)
  Log Koa (Koawin est  ): 20.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  9.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.9102 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.22
      Log Koc:  1.604 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.875E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.791  days   
  Kb Half-Life at pH 7:      27.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.380 (BCF = 2.397)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.883E+017  hours   (3.285E+016 days)
    Half-Life from Model Lake :   8.6E+018  hours   (3.583E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.57e-008       1.34         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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