ChemSpider 2D Image | N-{1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide | C23H30N2O2

N-{1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID459382

More details:






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

N-{1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl}-N-phenylpropanamid [German] [ACD/IUPAC Name]
N-{1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl}-N-phenylpropanamide [ACD/IUPAC Name]
N-{1-[2-(4-Méthoxyphényl)éthyl]-4-pipéridinyl}-N-phénylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]-N-phenyl- [ACD/Index Name]
4''-Methoxy fentanyl

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.2±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 10.70
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 98.29
ACD/KOC (pH 7.4): 528.37
Polar Surface Area: 33 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 333.4±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-010  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  2.008
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -10.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9693  (months      )
   Biowin4 (Primary Survey Model) :   3.2499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0681
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9389
 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):  8.85E-006 Pa (6.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.7363 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.273E+004
      Log Koc:  4.918 

 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 = 2.356 (BCF = 226.9)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+009  hours   (8.585E+007 days)
    Half-Life from Model Lake : 2.248E+010  hours   (9.366E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       4.85e-005       1.66         1000       
   Water     8.53            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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