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Search term: MF = 'C_{24}H_{19}N_{3}O_{5}'
ChemSpider 2D Image | Ethyl 4-({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate | C24H19N3O5

Ethyl 4-({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate

  • Molecular FormulaC24H19N3O5
  • Average mass429.425 Da
  • Monoisotopic mass429.132477 Da
  • ChemSpider ID1053310

More details:

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

4-({[1,3-Dioxo-2-(3-pyridinylméthyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2,3-dihydro-1,3-dioxo-2-(3-pyridinylmethyl)-1H-isoindol-5-yl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[(1,3-Dioxo-2-pyridin-3-ylmethyl-2,3-dihydro-1H-isoindole-5-carbonyl)-amino]-benzoic acid ethyl ester
ethyl 4-({[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)benzoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 579.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 117.72
ACD/KOC (pH 5.5): 1016.83
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.50
ACD/KOC (pH 7.4): 1161.76
Polar Surface Area: 106 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 307.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-017  (Modified Grain method)
    Subcooled liquid VP: 6.85E-014 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):  44.72
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -18.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7729
   Biowin2 (Non-Linear Model)     :   0.8853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1220  (months      )
   Biowin4 (Primary Survey Model) :   3.6438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0440
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0295
 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):  9.13E-012 Pa (6.85E-014 mm Hg)
  Log Koa (Koawin est  ): 22.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+005 
       Octanol/air (Koa) model:  3.77E+009 
   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 =  26.1073 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.916 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    :  1.741E+004
      Log Koc:  4.241 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.962 (BCF = 91.57)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+017  hours   (1.099E+016 days)
    Half-Life from Model Lake : 2.877E+018  hours   (1.199E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.1e-007        9.83         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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