ChemSpider 2D Image | Ethyl 4-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoyl]amino}benzoate | C24H20N2O5

Ethyl 4-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoyl]amino}benzoate

  • Molecular FormulaC24H20N2O5
  • Average mass416.426 Da
  • Monoisotopic mass416.137207 Da
  • ChemSpider ID2200289

More details:

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

4-{[3-(1,3-Dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)propanoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[3-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-1-oxopropyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[3-(1,3-dioxo-1H-benzo[de]isochinolin-2(3H)-yl)propanoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[3-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propionylamino]-benzoic acid ethyl ester
442557-53-1 [RN]
ethyl 4-(3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanamido)benzoate
ethyl 4-(3-{2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl}propanamido)benzoate
ethyl 4-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]benzoate
MFCD03109949

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

EU-0045473 [DBID]
ZINC04278848 [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: 676.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 362.8±27.3 °C
    Index of Refraction: 1.675
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 496.02
    ACD/KOC (pH 5.5): 2958.31
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 496.02
    ACD/KOC (pH 7.4): 2958.31
    Polar Surface Area: 93 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 306.1±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  707.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-017  (Modified Grain method)
    Subcooled liquid VP: 1.06E-013 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):  0.1343
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -16.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3649  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1744
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5158
 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):  1.41E-011 Pa (1.06E-013 mm Hg)
  Log Koa (Koawin est  ): 19.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+005 
       Octanol/air (Koa) model:  1.37E+007 
   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 =  44.7713 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.867 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    :  1488
      Log Koc:  3.173 

 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 = 2.136 (BCF = 136.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.717E+014  hours   (2.382E+013 days)
    Half-Life from Model Lake : 6.236E+015  hours   (2.598E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000309        5.73         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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