ChemSpider 2D Image | (2E)-2-Cyano-N-cyclohexyl-3-[9-methyl-4-oxo-2-(1-piperidinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide | C24H29N5O2

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

  • Molecular FormulaC24H29N5O2
  • Average mass419.519 Da
  • Monoisotopic mass419.232117 Da
  • ChemSpider ID1428321

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-cyclohexyl-3-[9-methyl-4-oxo-2-(1-piperidinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-[9-methyl-4-oxo-2-(1-piperidinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-[9-méthyl-4-oxo-2-(1-pipéridinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-[9-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide
2-Propenamide, 2-cyano-N-cyclohexyl-3-[9-methyl-4-oxo-2-(1-piperidinyl)-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-cyclohexyl-3-(9-methyl-4-oxo-2-piperidyl(5-hydropyridino[1,2-a]pyrimidin-3-yl))prop-2-enamide
(2E)-2-cyano-N-cyclohexyl-3-[9-methyl-4-oxo-2-(piperidin-1-yl)-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
(E)-2-cyano-N-cyclohexyl-3-(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enamide
796880-41-6 [RN]

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

ZINC02201557 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 120.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.19
    ACD/KOC (pH 5.5): 370.16
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.19
    ACD/KOC (pH 7.4): 370.12
    Polar Surface Area: 89 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 326.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  2.38
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13516 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 :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.030E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0699
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   3.3001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0610
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9089
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 16.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  6.89E+003 
   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 = 238.3530 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   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    :  7.141E+004
      Log Koc:  4.854 

 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 = 1.755 (BCF = 56.9)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.883E+011  hours   (3.701E+010 days)
    Half-Life from Model Lake : 9.691E+012  hours   (4.038E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00484         0.892        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.433           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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