ChemSpider 2D Image | N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide | C21H25FN2O

N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide

  • Molecular FormulaC21H25FN2O
  • Average mass340.434 Da
  • Monoisotopic mass340.195099 Da
  • ChemSpider ID459387

More details:

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

244195-30-0 [RN]
Acetamide, N-(4-fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]acetamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-N-[1-(2-phényléthyl)-4-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]acetamid [German] [ACD/IUPAC Name]
Acetyl 4'-fluorofentanyl
N-(4-Fluorophenyl)-N-(1-phenethylpiperidin-4-yl)acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.20
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 27.04
ACD/KOC (pH 7.4): 182.69
Polar Surface Area: 24 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 45.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  5.996
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.081
      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)    :  -0.0821
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0633
 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):  7.84E-005 Pa (5.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.58 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1987 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.742E+004
      Log Koc:  4.989 

 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 = 2.070 (BCF = 117.4)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+008  hours   (5.564E+006 days)
    Half-Life from Model Lake : 1.457E+009  hours   (6.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.05e-005       2.08         1000       
   Water     4.6             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 7.7e+003 hr

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