ChemSpider 2D Image | 2-(4-Benzyl-1-piperidinyl)-N-(2-methoxyphenyl)-4,7-dioxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide | C27H29N5O4

2-(4-Benzyl-1-piperidinyl)-N-(2-methoxyphenyl)-4,7-dioxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide

  • Molecular FormulaC27H29N5O4
  • Average mass487.550 Da
  • Monoisotopic mass487.221954 Da
  • ChemSpider ID21290377

More details:

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

2-(4-Benzyl-1-piperidinyl)-N-(2-methoxyphenyl)-4,7-dioxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-5-carboxamid [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperidinyl)-N-(2-methoxyphenyl)-4,7-dioxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide [ACD/IUPAC Name]
2-(4-Benzyl-1-pipéridinyl)-N-(2-méthoxyphényl)-4,7-dioxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide [French] [ACD/IUPAC Name]
2-(4-Benzylpiperidin-1-yl)-N-(2-methoxyphenyl)-4,7-dioxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxamide
Pyrido[2,3-d]pyrimidine-5-carboxamide, 3,4,5,6,7,8-hexahydro-N-(2-methoxyphenyl)-4,7-dioxo-2-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
pyrido[2,3-d]pyrimidine-5-carboxamide, 5,6,7,8-tetrahydro-4-hydroxy-N-(2-methoxyphenyl)-7-oxo-2-[4-(phenylmethyl)-1-piperidinyl]-
1010905-25-5 [RN]
2-(4-benzylpiperidin-1-yl)-4-hydroxy-N-(2-methoxyphenyl)-7-oxo-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyphenyl)-4,7-dioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.690
    Molar Refractivity: 134.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 53.16
    ACD/KOC (pH 5.5): 555.67
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.63
    ACD/KOC (pH 7.4): 706.92
    Polar Surface Area: 112 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 351.2±7.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  878.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-022  (Modified Grain method)
    Subcooled liquid VP: 2.21E-018 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):  17.95
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -22.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4605
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8481  (months      )
   Biowin4 (Primary Survey Model) :   3.7741  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1263
 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):  2.95E-016 Pa (2.21E-018 mm Hg)
  Log Koa (Koawin est  ): 24.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+010 
       Octanol/air (Koa) model:  4.56E+011 
   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 = 146.5060 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  9.242E+005
      Log Koc:  5.966 

 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 = 0.815 (BCF = 6.534)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+021  hours   (4.379E+019 days)
    Half-Life from Model Lake : 1.147E+022  hours   (4.777E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.15e-005       1.55         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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