ChemSpider 2D Image | Ethyl 1-{[1-(4-fluorobenzyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate | C21H29FN2O3

Ethyl 1-{[1-(4-fluorobenzyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate

  • Molecular FormulaC21H29FN2O3
  • Average mass376.465 Da
  • Monoisotopic mass376.216217 Da
  • ChemSpider ID921727

More details:

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

1-{[1-(4-Fluorobenzyl)-4-pipéridinyl]carbonyl}-4-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Piperidinecarboxylic acid, 1-[[1-[(4-fluorophenyl)methyl]-4-piperidinyl]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{[1-(4-fluorobenzyl)-4-piperidinyl]carbonyl}-4-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-{[1-(4-fluorbenzyl)-4-piperidinyl]carbonyl}-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[1-(4-Fluoro-benzyl)-piperidine-4-carbonyl]-piperidine-4-carboxylic acid ethyl ester
429636-59-9 [RN]
ethyl 1-(1-(4-fluorobenzyl)piperidine-4-carbonyl)piperidine-4-carboxylate
ethyl 1-[1-[(4-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxylate
ethyl 1-{[1-(4-fluorobenzyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
ETHYL 1-{1-[(4-FLUOROPHENYL)METHYL]PIPERIDINE-4-CARBONYL}PIPERIDINE-4-CARBOXYLATE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.0±28.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.36
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 16.79
    ACD/KOC (pH 7.4): 171.06
    Polar Surface Area: 50 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 319.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.39E-007 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):  7.373
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  509.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -12.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0626
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7915  (months      )
   Biowin4 (Primary Survey Model) :   3.4644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2047
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9586
 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):  3.19E-005 Pa (2.39E-007 mm Hg)
  Log Koa (Koawin est  ): 15.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0941 
       Octanol/air (Koa) model:  1.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0099 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.73E+004
      Log Koc:  4.828 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.792 (BCF = 61.88)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+011  hours   (5.588E+009 days)
    Half-Life from Model Lake : 1.463E+012  hours   (6.096E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.42e-007       1.83         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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