ChemSpider 2D Image | (1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl 4-methoxybenzoate | C17H13NO5

(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl 4-methoxybenzoate

  • Molecular FormulaC17H13NO5
  • Average mass311.289 Da
  • Monoisotopic mass311.079376 Da
  • ChemSpider ID780664

More details:

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

(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl 4-methoxybenzoate [ACD/IUPAC Name]
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl ester [ACD/Index Name]
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl 4-methoxybenzoate
(1,3-dioxoisoindol-2-yl)methyl 4-methoxybenzoate
(1,3-dioxoisoindolin-2-yl)methyl 4-methoxybenzoate
208332-57-4 [RN]
4-Methoxy-benzoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester

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

ZINC00469060 [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: 500.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±24.6 °C
Index of Refraction: 1.616
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.88
ACD/KOC (pH 5.5): 704.98
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.88
ACD/KOC (pH 7.4): 704.98
Polar Surface Area: 73 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 229.9±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) =  3.13

 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):  22.16
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9054
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4406
   Biowin6 (MITI Non-Linear Model):   0.2172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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  ): 12.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27 
       Octanol/air (Koa) model:  0.649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6574 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.328 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    :  113.9
      Log Koc:  2.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.911E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.560  days   
  Kb Half-Life at pH 7:     275.602  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.75)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.264E+007  hours   (3.443E+006 days)
    Half-Life from Model Lake : 9.015E+008  hours   (3.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0118          8.66         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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