ChemSpider 2D Image | 1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C23H24ClN3O4

1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC23H24ClN3O4
  • Average mass441.907 Da
  • Monoisotopic mass441.145538 Da
  • ChemSpider ID17534403

More details:

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

1-[2-(5-Chlor-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-[2-(5-Chloro-1H-indol-3-yl)éthyl]-N-(2,4-diméthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxo- [ACD/Index Name]
1-[2-(5-Chloro-1H-indol-3-yl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid (2,4-dimethoxy-phenyl)-amide
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
MFCD09270495
N-(2,4-dimethoxyphenyl){1-[2-(5-chloroindol-3-yl)ethyl]-5-oxopyrrolidin-3-yl}carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 724.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 391.9±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.75
ACD/KOC (pH 5.5): 2179.34
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.98
ACD/KOC (pH 7.4): 2180.90
Polar Surface Area: 84 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 325.5±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-016  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  10.27
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.311E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -17.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0935
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7165  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1513
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4694
 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):  1.2E-010 Pa (9.03E-013 mm Hg)
  Log Koa (Koawin est  ): 19.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  1.22E+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 = 283.7882 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.137 Min
   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    :  4.501E+004
      Log Koc:  4.653 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.295 (BCF = 19.73)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.444E+015  hours   (2.685E+014 days)
    Half-Life from Model Lake :  7.03E+016  hours   (2.929E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.1e-006        0.905        1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement