ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide | C23H30N2O

N-(2,6-Dimethylphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide

  • Molecular FormulaC23H30N2O
  • Average mass350.497 Da
  • Monoisotopic mass350.235809 Da
  • ChemSpider ID2168394

More details:

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

3-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-(3-phenylpropyl)- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-1-(3-phenylpropyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-1-(3-phenylpropyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-1-(3-phénylpropyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
426239-42-1 [RN]
AC1MFH85
AGN-PC-0K13E2
CHEMBL1351228
MolPort-002-119-275
N-(2,6-dimethylphenyl)-1-(3-phenylpropyl)piperidine-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40721904 [DBID]
MLS000534187 [DBID]
SMR000141624 [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: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 12.92
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 125.04
    ACD/KOC (pH 7.4): 508.66
    Polar Surface Area: 32 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 323.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  1.433
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9130  (months      )
   Biowin4 (Primary Survey Model) :   3.0588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6059
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6765 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.392E+005
      Log Koc:  5.379 

 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 = 2.576 (BCF = 376.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+009  hours   (8.35E+007 days)
    Half-Life from Model Lake : 2.186E+010  hours   (9.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000253        1.65         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.48            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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