ChemSpider 2D Image | Methyl 3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate | C17H13NO4

Methyl 3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID1848123

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

3-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl 3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate [ACD/IUPAC Name]
Methyl-3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoat [German] [ACD/IUPAC Name]
[781632-38-0]
3-(1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid methyl ester
781632-38-0 [RN]
methy3((1,3dioxoisoindolin-2-yl)methyl benzoate
Methyl 3-((1,3-dioxoisoindolin-2-yl)methyl)benzoate
methyl 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03358649 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 466.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±26.8 °C
Index of Refraction: 1.638
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.72
ACD/KOC (pH 5.5): 1182.24
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.72
ACD/KOC (pH 7.4): 1182.24
Polar Surface Area: 64 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 218.8±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-008 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):  32.37
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7811
   Biowin2 (Non-Linear Model)     :   0.9476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0631
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8678 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.4
      Log Koc:  2.434 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.650 (BCF = 44.67)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+007  hours   (3.583E+006 days)
    Half-Life from Model Lake : 9.381E+008  hours   (3.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00558         12.3         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.324           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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