ChemSpider 2D Image | 1-(2-Fluorobenzyl)-N-(4-methylbenzyl)-4-piperidinecarboxamide | C21H25FN2O

1-(2-Fluorobenzyl)-N-(4-methylbenzyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H25FN2O
  • Average mass340.434 Da
  • Monoisotopic mass340.195099 Da
  • ChemSpider ID935148

More details:

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

1-(2-Fluorbenzyl)-N-(4-methylbenzyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-N-(4-methylbenzyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-N-(4-méthylbenzyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-(2-fluorobenzyl)-N-(4-methylbenzyl)piperidine-4-carboxamide
1-(2-Fluoro-benzyl)-piperidine-4-carboxylic acid 4-methyl-benzylamide
1-[(2-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
755007-11-5 [RN]

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

BAS 11101397 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.4±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 4.48
    ACD/KOC (pH 5.5): 31.58
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 153.46
    ACD/KOC (pH 7.4): 1080.56
    Polar Surface Area: 32 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 297.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  2.933
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.039E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1650
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6560  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2189  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1543
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3971
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 15.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8589 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.711E+005
      Log Koc:  5.757 

 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 = 2.350 (BCF = 223.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.029E+010  hours   (4.287E+008 days)
    Half-Life from Model Lake : 1.122E+011  hours   (4.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.92e-006       2.04         1000       
   Water     4.09            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.58            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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