ChemSpider 2D Image | Methyl 3-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate | C19H16N2O5

Methyl 3-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate

  • Molecular FormulaC19H16N2O5
  • Average mass352.341 Da
  • Monoisotopic mass352.105927 Da
  • ChemSpider ID2067834

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

3-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxopropyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate [ACD/IUPAC Name]
Methyl-3-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoat [German] [ACD/IUPAC Name]
304675-63-6 [RN]
AC1MDEDC
AC1Q431I
AGN-PC-0JZULM
CHEMBL1596629
CNFUTTUEXUKAIQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11668140 [DBID]
BAS 00663324 [DBID]
MLS000107487 [DBID]
SMR000111853 [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: 576.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.5±25.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.75
    ACD/KOC (pH 5.5): 570.43
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.75
    ACD/KOC (pH 7.4): 570.43
    Polar Surface Area: 93 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 253.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  50.99
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.964E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9641
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7738  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1502
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6484
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 16.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  4.92E+003 
   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 =  25.2090 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.092 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    :  65.14
      Log Koc:  1.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.167 (BCF = 14.68)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+012  hours   (1.427E+011 days)
    Half-Life from Model Lake : 3.735E+013  hours   (1.556E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000178        10.2         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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