ChemSpider 2D Image | N-[2-(4-Benzyl-1-piperidinyl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-6-yl)propanamide | C28H37N5O3

N-[2-(4-Benzyl-1-piperidinyl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-6-yl)propanamide

  • Molecular FormulaC28H37N5O3
  • Average mass491.625 Da
  • Monoisotopic mass491.289642 Da
  • ChemSpider ID20267934

More details:

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

N-[2-(4-Benzyl-1-piperidinyl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-6-yl)propanamid [German] [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-piperidinyl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-6-yl)propanamide [ACD/IUPAC Name]
N-[2-(4-Benzyl-1-pipéridinyl)éthyl]-3-(1,3,5,7-tétraméthyl-2,4-dioxo-1,2,3,4-tétrahydropyrido[2,3-d]pyrimidin-6-yl)propanamide [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-propanamide, 1,2,3,4-tetrahydro-1,3,5,7-tetramethyl-2,4-dioxo-N-[2-[4-(phenylmethyl)-1-piperidinyl]ethyl]- [ACD/Index Name]

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: 1.582
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 9.81
ACD/KOC (pH 7.4): 76.04
Polar Surface Area: 86 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 417.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-018  (Modified Grain method)
    Subcooled liquid VP: 1.61E-014 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):  0.06641
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.663E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -20.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7106
   Biowin2 (Non-Linear Model)     :   0.2622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3121  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4891
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9334
 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):  2.15E-012 Pa (1.61E-014 mm Hg)
  Log Koa (Koawin est  ): 25.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+006 
       Octanol/air (Koa) model:  2.66E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4174 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.206E+005
      Log Koc:  5.344 

 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 = 2.984 (BCF = 964.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.545E+018  hours   (3.977E+017 days)
    Half-Life from Model Lake : 1.041E+020  hours   (4.339E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       3.02e-008       1.77         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr

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