ChemSpider 2D Image | 1-(4,6-Dimethyl-2-pyrimidinyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide | C21H28N4O2

1-(4,6-Dimethyl-2-pyrimidinyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide

  • Molecular FormulaC21H28N4O2
  • Average mass368.473 Da
  • Monoisotopic mass368.221222 Da
  • ChemSpider ID2474420

More details:

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

1-(4,6-Dimethyl-2-pyrimidinyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(4,6-Dimethyl-2-pyrimidinyl)-N-[2-(4-methoxyphenyl)ethyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(4,6-Diméthyl-2-pyrimidinyl)-N-[2-(4-méthoxyphényl)éthyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(4,6-dimethyl-2-pyrimidinyl)-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid [2-(4-methoxy-phenyl)-ethyl]-amide
605623-59-4 [RN]

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

ASN 06578654 [DBID]
ZINC04966129 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 27.60
ACD/KOC (pH 5.5): 185.79
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 284.24
ACD/KOC (pH 7.4): 1913.32
Polar Surface Area: 67 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 322.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  1.486
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -10.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7932  (months      )
   Biowin4 (Primary Survey Model) :   3.1051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4653
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 14.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0064 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9801
      Log Koc:  3.991 

 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 = 2.463 (BCF = 290.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+009  hours   (1.072E+008 days)
    Half-Life from Model Lake : 2.806E+010  hours   (1.169E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000808        1.36         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.31            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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