ChemSpider 2D Image | N-(3-Fluorophenyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide | C22H22FN3O2

N-(3-Fluorophenyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H22FN3O2
  • Average mass379.427 Da
  • Monoisotopic mass379.169617 Da
  • ChemSpider ID17535906

More details:

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

3-Pyrrolidinecarboxamide, N-(3-fluorophenyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo- [ACD/Index Name]
N-(3-Fluorophenyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-1-[2-(5-méthyl-1H-indol-3-yl)éthyl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-[2-(5-Methyl-1H-indol-3-yl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid (3-fluoro-phenyl)-amide
931372-16-6 [RN]
MFCD09271603
N-(3-fluorophenyl){1-[2-(5-methylindol-3-yl)ethyl]-5-oxopyrrolidin-3-yl}carboxamide
N-(3-fluorophenyl)-1-[2-(5-methyl-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: 680.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.8±3.0 kJ/mol
    Flash Point: 365.2±31.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.12
    ACD/KOC (pH 5.5): 2689.08
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.12
    ACD/KOC (pH 7.4): 2689.07
    Polar Surface Area: 65 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 286.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-011 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):  9.312
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.485E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -14.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2866
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6956  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0068
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7313
 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):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 17.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  7.94E+004 
   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 = 252.3218 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  1.41E+005
      Log Koc:  5.149 

 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 = 1.684 (BCF = 48.28)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+013  hours   (4.997E+011 days)
    Half-Life from Model Lake : 1.308E+014  hours   (5.451E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.08e-005       1.02         1000       
   Water     6.26            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

    Click to predict properties on the Chemicalize site


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