ChemSpider 2D Image | (2E)-3-[2-(4-tert-Butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylacrylamide | C28H30N4O3

(2E)-3-[2-(4-tert-Butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylacrylamide

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID1521875

  • 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-{2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-{2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-cyclohexyl-3-{2-[4-(2-méthyl-2-propanyl)phénoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}acrylamide [French] [ACD/IUPAC Name]
(2E)-3-[2-(4-tert-Butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylacrylamide
2-Propenamide, 2-cyano-N-cyclohexyl-3-[2-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-3-[2-(4-tert-butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylprop-2-enamide
(2E)-3-{2-[4-(tert-butyl)phenoxy]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-2-cyano-N-cyclohexylprop-2-enamide
(E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylprop-2-enamide
620104-88-3 [RN]

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

ZINC02411528 [DBID]

    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: 1.618
    Molar Refractivity: 136.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 532.59
    ACD/KOC (pH 5.5): 3112.84
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 532.44
    ACD/KOC (pH 7.4): 3111.92
    Polar Surface Area: 95 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 389.6±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-016  (Modified Grain method)
    Subcooled liquid VP: 1.75E-013 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):  0.02068
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.803E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -12.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1988
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6982  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0046
 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):  2.33E-011 Pa (1.75E-013 mm Hg)
  Log Koa (Koawin est  ): 17.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+005 
       Octanol/air (Koa) model:  2.26E+005 
   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 = 145.4499 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.012500 E-17 cm3/molecule-sec
      Half-Life =     1.132 Days (at 7E11 mol/cm3)
      Half-Life =     27.164 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    :  2.987E+005
      Log Koc:  5.475 

 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 = 3.323 (BCF = 2105)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.816E+011  hours   (1.173E+010 days)
    Half-Life from Model Lake : 3.072E+012  hours   (1.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00975         1.66         1000       
   Water     3.42            4.32e+003    1000       
   Soil      69.3            8.64e+003    1000       
   Sediment  27.3            3.89e+004    0          
     Persistence Time: 6.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement