ChemSpider 2D Image | N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylpropanamide | C22H26N2O2

N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylpropanamide

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID4120772

More details:

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

Benzenepropanamide, N-[2-[(4-methyl-1-piperidinyl)carbonyl]phenyl]- [ACD/Index Name]
N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylpropanamide [ACD/IUPAC Name]
N-{2-[(4-Méthyl-1-pipéridinyl)carbonyl]phényl}-3-phénylpropanamide [French] [ACD/IUPAC Name]
875181-03-6 [RN]
AC1NKKKI
AGN-PC-0LJRSQ
AKOS000501488
ARONIS010890
AZQAMZRFDOSDBQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43245538 [DBID]
ZINC06702650 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 581.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±28.2 °C
    Index of Refraction: 1.601
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 571.22
    ACD/KOC (pH 5.5): 3272.81
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 571.22
    ACD/KOC (pH 7.4): 3272.82
    Polar Surface Area: 49 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 304.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-009 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):  1.01
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1838
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6893  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0822
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5563
 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):  2.99E-007 Pa (2.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  56.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0168 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.009E+004
      Log Koc:  4.303 

 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 = 2.713 (BCF = 515.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.859E+008  hours   (1.608E+007 days)
    Half-Life from Model Lake :  4.21E+009  hours   (1.754E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.0111          5.03         1000       
   Water     10.5            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  6.71            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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