ChemSpider 2D Image | 1-{2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}-2,5-pyrrolidinedione | C23H19ClN2O6

1-{2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}-2,5-pyrrolidinedione

  • Molecular FormulaC23H19ClN2O6
  • Average mass454.860 Da
  • Monoisotopic mass454.093170 Da
  • ChemSpider ID113953

More details:






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

1-(4-Chlorobenzoyl)-3-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxoethyl)-5-methoxy-2-methyl-1H-indole
1-{2-[1-(4-Chlorbenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{2-[1-(4-Chlorobenzoyl)-5-méthoxy-2-méthyl-1H-indol-3-yl]acétoxy}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1H-Indole, 1-(4-chlorobenzoyl)-3-(2-((2,5-dioxo-1-pyrrolidinyl)oxy)-2-oxoethyl)-5-methoxy-2-methyl-
2,5-Pyrrolidinedione, 1-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl]oxy]- [ACD/Index Name]
(2,5-dioxopyrrolidin-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
104425-42-5 [RN]
1h-indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 2,5-dioxo-1-pyrrolidinyl ester
2,5-dioxopyrrolidin-1-yl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 577.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.1±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.92
ACD/KOC (pH 5.5): 1051.47
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.92
ACD/KOC (pH 7.4): 1051.47
Polar Surface Area: 95 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 319.7±7.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  13.12
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.611E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5898
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7795  (months      )
   Biowin4 (Primary Survey Model) :   2.9662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3565
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8693
 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):  1.51E-010 Pa (1.13E-012 mm Hg)
  Log Koa (Koawin est  ): 16.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+004 
       Octanol/air (Koa) model:  7.45E+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 = 221.0024 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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    :  1.231E+004
      Log Koc:  4.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.278E+004  L/mol-sec
  Kb Half-Life at pH 8:      30.423  seconds
  Kb Half-Life at pH 7:       5.070  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.125 (BCF = 13.34)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.607E+012  hours   (2.753E+011 days)
    Half-Life from Model Lake : 7.207E+013  hours   (3.003E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.00185         1.16         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

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