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ChemSpider 2D Image | N-Phenyl-N-[1-(3-phenylpropyl)-4-piperidinyl]acetamide  | C22H28N2O

N-Phenyl-N-[1-(3-phenylpropyl)-4-piperidinyl]acetamide

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID535152

More details:






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

Acetamide, N-phenyl-N-[1-(3-phenylpropyl)-4-piperidinyl]- [ACD/Index Name]
N-Phenyl-N-[1-(3-phenylpropyl)-4-piperidinyl]acetamid [German] [ACD/IUPAC Name]
N-Phényl-N-[1-(3-phénylpropyl)-4-pipéridinyl]acétamide [French] [ACD/IUPAC Name]
N-Phenyl-N-[1-(3-phenylpropyl)-4-piperidinyl]acetamide [ACD/IUPAC Name]
Acetamide, N-phenyl-N-[1-(3-phenyl)propyl-4-piperidinyl]-
Fentanyl propyl acetyl analog

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 479.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 194.9±21.1 °C
Index of Refraction: 1.585
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.36
ACD/KOC (pH 5.5): 7.88
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 65.29
ACD/KOC (pH 7.4): 377.54
Polar Surface Area: 24 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 309.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  2.308
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -9.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1158  (months      )
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0300
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9146
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  8.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8372 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.109E+005
      Log Koc:  5.045 

 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 = 2.465 (BCF = 291.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+008  hours   (4.864E+006 days)
    Half-Life from Model Lake : 1.273E+009  hours   (5.306E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000223        1.93         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.28            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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