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Search term: MF = 'C_{25}H_{23}FN_{2}O_{3}'
ChemSpider 2D Image | 1-(4-Fluorobenzoyl)-N-(4-phenoxyphenyl)-4-piperidinecarboxamide | C25H23FN2O3

1-(4-Fluorobenzoyl)-N-(4-phenoxyphenyl)-4-piperidinecarboxamide

  • Molecular FormulaC25H23FN2O3
  • Average mass418.460 Da
  • Monoisotopic mass418.169281 Da
  • ChemSpider ID2194083

More details:

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

1-(4-Fluorbenzoyl)-N-(4-phenoxyphenyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Fluorobenzoyl)-N-(4-phenoxyphenyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(4-Fluorobenzoyl)-N-(4-phénoxyphényl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Fluorobenzoyl)-N-(4-phenoxyphenyl)piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-(4-fluorobenzoyl)-N-(4-phenoxyphenyl)- [ACD/Index Name]
1-(4-Fluoro-benzoyl)-piperidine-4-carboxylic acid (4-phenoxy-phenyl)-amide
1-[(4-fluorophenyl)carbonyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
591238-04-9 [RN]

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

EU-0082085 [DBID]
ZINC04704859 [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: 635.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.3±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 116.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 717.84
    ACD/KOC (pH 5.5): 3854.30
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 717.86
    ACD/KOC (pH 7.4): 3854.37
    Polar Surface Area: 59 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 327.9±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-013  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  0.3121
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4186
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7229  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5847
 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):  9E-009 Pa (6.75E-011 mm Hg)
  Log Koa (Koawin est  ): 16.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  333 
       Octanol/air (Koa) model:  5.58E+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 =  55.1458 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 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    :  9.167E+004
      Log Koc:  4.962 

 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 = 2.796 (BCF = 624.6)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.211E+010  hours   (1.338E+009 days)
    Half-Life from Model Lake : 3.503E+011  hours   (1.46E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00133         4.66         1000       
   Water     3.6             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.03            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

    Click to predict properties on the Chemicalize site


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