ChemSpider 2D Image | (2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide | C27H29N5O3

(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

  • Molecular FormulaC27H29N5O3
  • Average mass471.551 Da
  • Monoisotopic mass471.227051 Da
  • ChemSpider ID1431550

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-(4-éthoxyphényl)-3-[9-méthyl-2-(4-méthyl-1-pipéridinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
2-Propenamide, 2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methyl-1-piperidinyl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
(2E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylpiperidyl)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enamide
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[9-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
799776-60-6 [RN]

    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: 1.633
    Molar Refractivity: 135.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.56
    ACD/KOC (pH 5.5): 833.83
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.47
    ACD/KOC (pH 7.4): 832.91
    Polar Surface Area: 98 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 378.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-017  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.4055
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.513E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -15.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6534  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0558
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5256
 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):  1.08E-011 Pa (8.07E-014 mm Hg)
  Log Koa (Koawin est  ): 18.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+005 
       Octanol/air (Koa) model:  1.55E+006 
   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 = 258.5163 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.790 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  1.684E+005
      Log Koc:  5.226 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.554E+013  hours   (2.731E+012 days)
    Half-Life from Model Lake : 7.149E+014  hours   (2.979E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000823        0.833        1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.886           3.89e+004    0          
     Persistence Time: 7.29e+003 hr

    Click to predict properties on the Chemicalize site


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