ChemSpider 2D Image | 2-Phenyl-N-[4-(1-piperidinyl)phenyl]acetamide | C19H22N2O

2-Phenyl-N-[4-(1-piperidinyl)phenyl]acetamide

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID765555

More details:

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

2-Phenyl-N-[4-(1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-Phenyl-N-[4-(1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
2-Phényl-N-[4-(1-pipéridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-phenyl-N-[4-(piperidin-1-yl)phenyl]acetamide
Benzeneacetamide, N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
2-phenyl-N-(4-piperidin-1-ylphenyl)acetamide
2-Phenyl-N-(4-piperidin-1-yl-phenyl)-acetamide
2-phenyl-N-(4-piperidylphenyl)acetamide
314279-17-9 [RN]
AC1LGTQ5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0036972.P001 [DBID]
CBMicro_036911 [DBID]
ZINC00445358 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.9±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.1±28.2 °C
    Index of Refraction: 1.621
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 100.32
    ACD/KOC (pH 5.5): 700.21
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 278.72
    ACD/KOC (pH 7.4): 1945.40
    Polar Surface Area: 32 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 255.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  2.572
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4866 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7950
   Biowin2 (Non-Linear Model)     :   0.8420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1867  (months      )
   Biowin4 (Primary Survey Model) :   3.2768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0050
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1692
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8183 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.424E+004
      Log Koc:  4.534 

 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 = 2.646 (BCF = 443)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+008  hours   (5.123E+006 days)
    Half-Life from Model Lake : 1.341E+009  hours   (5.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.000313        2.38         1000       
   Water     8               1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.56            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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