ChemSpider 2D Image | N-(4-Fluorobenzyl)-2-oxo-2-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-indol-3-yl}acetamide | C24H24FN3O3

N-(4-Fluorobenzyl)-2-oxo-2-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-indol-3-yl}acetamide

  • Molecular FormulaC24H24FN3O3
  • Average mass421.464 Da
  • Monoisotopic mass421.180176 Da
  • ChemSpider ID3794954

More details:

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

1H-Indole-3-acetamide, N-[(4-fluorophenyl)methyl]-α-oxo-1-[2-oxo-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)-2-oxo-2-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-indol-3-yl}acetamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2-oxo-2-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-indol-3-yl}acetamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-2-oxo-2-{1-[2-oxo-2-(1-pipéridinyl)éthyl]-1H-indol-3-yl}acétamide [French] [ACD/IUPAC Name]
872861-24-0 [RN]
N-(4-fluorobenzyl)-2-oxo-2-(1-(2-oxo-2-(piperidin-1-yl)ethyl)-1H-indol-3-yl)acetamide
N-[(4-fluorophenyl)methyl]-2-oxo-2-{1-[2-oxo-2-(piperidin-1-yl)ethyl]-1H-indol-3-yl}acetamide

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

ZINC03015349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 116.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.51
ACD/KOC (pH 5.5): 826.41
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.50
ACD/KOC (pH 7.4): 826.28
Polar Surface Area: 71 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 325.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  1.892
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.738E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -15.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1572
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7524  (months      )
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7400
 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):  1.85E-009 Pa (1.39E-011 mm Hg)
  Log Koa (Koawin est  ): 19.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+003 
       Octanol/air (Koa) model:  3.13E+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 = 182.0500 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 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    :  1.068E+005
      Log Koc:  5.029 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+014  hours   (6.547E+012 days)
    Half-Life from Model Lake : 1.714E+015  hours   (7.142E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.48e-006       1.41         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement