ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)ethyl]-1-(2-pyrimidinyl)-3-piperidinecarboxamide | C19H24N4O2

N-[2-(4-Methoxyphenyl)ethyl]-1-(2-pyrimidinyl)-3-piperidinecarboxamide

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID2474469

More details:

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

3-Piperidinecarboxamide, N-[2-(4-methoxyphenyl)ethyl]-1-(2-pyrimidinyl)- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)ethyl]-1-(2-pyrimidinyl)-3-piperidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)ethyl]-1-(2-pyrimidinyl)-3-piperidinecarboxamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-1-(2-pyrimidinyl)-3-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(3S)-N-[2-(4-methoxyphenyl)ethyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid [2-(4-methoxy-phenyl)-ethyl]-amide
605624-31-5 [RN]
AC1MLNU1
AGN-PC-0K5EB7
AKOS000763045
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06578804 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.577
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 47.84
    ACD/KOC (pH 5.5): 510.77
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 63.68
    ACD/KOC (pH 7.4): 679.79
    Polar Surface Area: 67 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 289.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  18.91
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7769
   Biowin2 (Non-Linear Model)     :   0.8128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   3.2826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9126
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3296 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 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    :  3736
      Log Koc:  3.572 

 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 = 1.620 (BCF = 41.68)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+009  hours   (1.254E+008 days)
    Half-Life from Model Lake : 3.283E+010  hours   (1.368E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000183        2.37         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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