ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide | C23H24ClN3O3

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

  • Molecular FormulaC23H24ClN3O3
  • Average mass425.908 Da
  • Monoisotopic mass425.150604 Da
  • ChemSpider ID17535926

More details:

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

3-Pyrrolidinecarboxamide, N-(3-chloro-4-methylphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxo- [ACD/Index Name]
N-(3-Chlor-4-methylphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methylphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthylphényl)-1-[2-(5-méthoxy-1H-indol-3-yl)éthyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-[2-(5-Methoxy-1H-indol-3-yl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid (3-chloro-4-methyl-phenyl)-amide
MFCD09271623
N-(3-chloro-4-methylphenyl){1-[2-(5-methoxyindol-3-yl)ethyl]-5-oxopyrrolidin-3-yl}carboxamide
N-(3-chloro-4-methylphenyl)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.0±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.63
ACD/KOC (pH 5.5): 3142.24
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 539.64
ACD/KOC (pH 7.4): 3142.25
Polar Surface Area: 74 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 317.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  1.708
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.579E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -15.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0239
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0447
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9397
 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):  2.52E-010 Pa (1.89E-012 mm Hg)
  Log Koa (Koawin est  ): 19.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+004 
       Octanol/air (Koa) model:  7.01E+006 
   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 = 248.3055 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 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    :  1.024E+005
      Log Koc:  5.010 

 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 = 2.088 (BCF = 122.5)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.385E+014  hours   (1.41E+013 days)
    Half-Life from Model Lake : 3.692E+015  hours   (1.538E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       6.2e-006        1.03         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

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