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ChemSpider 2D Image | Ethyl 3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-methyl-1H-indole-2-carboxylate | C23H22N2O4

Ethyl 3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-methyl-1H-indole-2-carboxylate

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID1265162

More details:






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

1H-Indole-2-carboxylic acid, 3-[3-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)propyl]-5-methyl-, ethyl ester [ACD/Index Name]
3-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-méthyl-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-5-methyl-1H-indole-2-carboxylic acid ethyl ester
Ethyl 3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-methyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-5-methyl-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
282103-30-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
ethyl 3-(3-(1,3-dioxoisoindolin-2-yl)propyl)-5-methyl-1H-indole-2-carboxylate

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

MLS000554376 [DBID]
SMR000146693 [DBID]
ZINC01509177 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 606.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.3±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3392.66
ACD/KOC (pH 5.5): 11715.33
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3392.66
ACD/KOC (pH 7.4): 11715.33
Polar Surface Area: 79 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 300.5±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.14E-012 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):  0.1447
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -12.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0863
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1552
 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):  1.22E-009 Pa (9.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  1.63E+005 
   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 = 154.3818 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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    :  1.73E+004
      Log Koc:  4.238 

 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 = 3.253 (BCF = 1793)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+011  hours   (9.718E+009 days)
    Half-Life from Model Lake : 2.544E+012  hours   (1.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.00489         1.66         1000       
   Water     7.77            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  23.5            8.1e+003     0          
     Persistence Time: 2.23e+003 hr




                    

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