ChemSpider 2D Image | 2-Fluoro-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]benzamide | C21H25FN2O2

2-Fluoro-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]benzamide

  • Molecular FormulaC21H25FN2O2
  • Average mass356.434 Da
  • Monoisotopic mass356.190002 Da
  • ChemSpider ID12002782

More details:

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

2-Fluor-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[2-(4-méthoxyphényl)-2-(1-pipéridinyl)éthyl]benzamide [French] [ACD/IUPAC Name]
2-fluoro-N-[2-(4-methoxyphenyl)-2-(piperidin-1-yl)ethyl]benzamide
Benzamide, 2-fluoro-N-[2-(4-methoxyphenyl)-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-2-piperidylethyl]carboxamide
2-fluoro-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
874192-59-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 519.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.51
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 29.63
    ACD/KOC (pH 7.4): 191.64
    Polar Surface Area: 42 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 306.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-010  (Modified Grain method)
    Subcooled liquid VP: 3.51E-008 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):  1.532
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.284 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -12.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0953
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0126
 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):  4.68E-006 Pa (3.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  4.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.9425 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.069E+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 = 2.517 (BCF = 328.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+010  hours   (2.503E+009 days)
    Half-Life from Model Lake : 6.554E+011  hours   (2.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.1e-006        1.68         1000       
   Water     3.88            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.66            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


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