ChemSpider 2D Image | N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperidinyl)propanamide | C17H26N2O

N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperidinyl)propanamide

  • Molecular FormulaC17H26N2O
  • Average mass274.401 Da
  • Monoisotopic mass274.204498 Da
  • ChemSpider ID647434

More details:

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

1-Piperidinepropanamide, N-(3,5-dimethylphenyl)-4-methyl- [ACD/Index Name]
N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperidinyl)propanamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethylphenyl)-3-(4-methyl-1-piperidinyl)propanamide [ACD/IUPAC Name]
N-(3,5-Diméthylphényl)-3-(4-méthyl-1-pipéridinyl)propanamide [French] [ACD/IUPAC Name]
428836-27-5 [RN]
AC1LERBX
AGN-PC-0JVQKZ
AKOS000550953
MCULE-6717669589
MolPort-001-522-550
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03087017 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 434.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±25.4 °C
    Index of Refraction: 1.548
    Molar Refractivity: 84.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.71
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 20.56
    ACD/KOC (pH 7.4): 130.66
    Polar Surface Area: 32 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 265.1±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  12.66
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.138E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.6758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1341  (months      )
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2357
   Biowin6 (MITI Non-Linear Model):   0.0642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3047
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  4.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9276 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5336
      Log Koc:  3.727 

 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 = 2.126 (BCF = 133.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+008  hours   (5.96E+006 days)
    Half-Life from Model Lake : 1.561E+009  hours   (6.502E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       5.39e-005       1.21         1000       
   Water     8.93            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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