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

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

  • Molecular FormulaC21H25FN2O
  • Average mass340.434 Da
  • Monoisotopic mass340.195099 Da
  • ChemSpider ID772211

More details:

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

1-(2-Fluorbenzyl)-N-(2-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2-Fluorobenzyl)-N-(2-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(2-fluorophenyl)methyl]-N-(2-phenylethyl)- [ACD/Index Name]
1-(2-fluorobenzyl)-N-(2-phenylethyl)piperidine-4-carboxamide
1-(2-Fluoro-benzyl)-piperidine-4-carboxylic acid phenethyl-amide
1-[(2-FLUOROPHENYL)METHYL]-N-(2-PHENYLETHYL)PIPERIDINE-4-CARBOXAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.6±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: 267.5±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 29.33
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 139.72
ACD/KOC (pH 7.4): 1009.08
Polar Surface Area: 32 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 297.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-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):  3.275
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0369
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6780  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1382
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9911
 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  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  376 
   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 = 126.3960 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.015 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    :  6.504E+005
      Log Koc:  5.813 

 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 = 2.306 (BCF = 202.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.506E+009  hours   (3.544E+008 days)
    Half-Life from Model Lake : 9.279E+010  hours   (3.866E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       4.78e-006       2.03         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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