ChemSpider 2D Image | N-(4-Chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide | C22H27ClN2O

N-(4-Chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide

  • Molecular FormulaC22H27ClN2O
  • Average mass370.916 Da
  • Monoisotopic mass370.181183 Da
  • ChemSpider ID459384

More details:

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

N-(4-Chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-[1-(2-phényléthyl)-4-pipéridinyl]propanamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-(4-chlorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]- [ACD/Index Name]
4'-Chloro fentanyl

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

Density: 1.2±0.1 g/cm3
Boiling Point: 501.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.3±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 108.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 15.66
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 170.71
ACD/KOC (pH 7.4): 693.06
Polar Surface Area: 24 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 321.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.85E-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):  0.6231
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5762
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8110  (months      )
   Biowin4 (Primary Survey Model) :   3.0010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1345
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4396
 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):  1.18E-005 Pa (8.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7618 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.882E+005
      Log Koc:  5.275 

 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 = 2.790 (BCF = 616.2)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+008  hours   (6.889E+006 days)
    Half-Life from Model Lake : 1.804E+009  hours   (7.515E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000427        2.07         1000       
   Water     7.64            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.09            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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