ChemSpider 2D Image | Ethyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate | C20H18N2O5

Ethyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate

  • Molecular FormulaC20H18N2O5
  • Average mass366.367 Da
  • Monoisotopic mass366.121582 Da
  • ChemSpider ID2067833

More details:

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

4-{[2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-1-oxopropyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}benzoat [German] [ACD/IUPAC Name]
304675-61-4 [RN]
AC1MDED9
AC1Q341G
AGN-PC-0JZULL
ASPVXBPYSIJFCR-UHFFFAOYSA-N
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11668139 [DBID]
BAS 00663322 [DBID]
MLS000107466 [DBID]
SMR000111833 [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: 585.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±25.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.18
    ACD/KOC (pH 5.5): 1129.31
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.18
    ACD/KOC (pH 7.4): 1129.30
    Polar Surface Area: 93 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 270.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  15.96
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.008E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9575
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1578
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6224
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  1.17E+004 
   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 =  27.9206 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.597 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    :  120.1
      Log Koc:  2.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.545 (BCF = 35.06)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.631E+012  hours   (1.096E+011 days)
    Half-Life from Model Lake :  2.87E+013  hours   (1.196E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000449        9.19         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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