ChemSpider 2D Image | methyl 4-(((1,3-dioxoisoindolin-2-yl)oxy)methyl)benzoate | C17H13NO5

methyl 4-(((1,3-dioxoisoindolin-2-yl)oxy)methyl)benzoate

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID2044913

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

339011-73-3 [RN]
4-{[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)oxy]methyl]-, methyl ester [ACD/Index Name]
methyl 4-(((1,3-dioxoisoindolin-2-yl)oxy)methyl)benzoate
Methyl 4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}benzoat [German] [ACD/IUPAC Name]
Methyl 4-{[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]methyl}benzenecarboxylate
methyl 4-{[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)oxy]methyl}benzoate
methyl 4-{[(1,3-dioxoisoindol-2-yl)oxy]methyl}benzoate
methyl4-{[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)oxy]methyl}benzenecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000539862 [DBID]
SMR000125320 [DBID]
ZINC00169929 [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: 483.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.3±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 80.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 82.54
    ACD/KOC (pH 5.5): 819.49
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 82.54
    ACD/KOC (pH 7.4): 819.49
    Polar Surface Area: 73 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 63.4±5.0 dyne/cm
    Molar Volume: 222.2±5.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.91E-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):  76.28
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7735
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1576
 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):  1.32E-006 Pa (9.91E-009 mm Hg)
  Log Koa (Koawin est  ): 12.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  0.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6915 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (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 :  4.622E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.573  days   
  Kb Half-Life at pH 7:       4.752  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.230 (BCF = 16.98)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+008  hours   (1.262E+007 days)
    Half-Life from Model Lake : 3.305E+009  hours   (1.377E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00365         14.5         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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