ChemSpider 2D Image | (2E)-3-[2-(4-tert-Butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)acrylamide | C29H26N4O4

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

  • Molecular FormulaC29H26N4O4
  • Average mass494.541 Da
  • Monoisotopic mass494.195404 Da
  • ChemSpider ID4725294

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-méthoxyphényl)-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-(4-methoxyphenyl)acrylamide
2-Propenamide, 2-cyano-3-[2-[4-(1,1-dimethylethyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-[2-(4-tert-butylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
(2E)-3-{2-[4-(tert-butyl)phenoxy]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
(E)-3-[2-(4-tert-butylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
620105-04-6 [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: 1.608
    Molar Refractivity: 142.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 831.29
    ACD/KOC (pH 5.5): 4281.04
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 830.08
    ACD/KOC (pH 7.4): 4274.83
    Polar Surface Area: 104 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 411.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-017  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.03148
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16675 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 :   3.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -14.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3193
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7272
 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):  3.03E-012 Pa (2.27E-014 mm Hg)
  Log Koa (Koawin est  ): 19.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+005 
       Octanol/air (Koa) model:  1.1E+007 
   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 = 179.0000 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.693750 E-17 cm3/molecule-sec
      Half-Life =     0.677 Days (at 7E11 mol/cm3)
      Half-Life =     16.239 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    :  1.431E+005
      Log Koc:  5.156 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+013  hours   (1.474E+012 days)
    Half-Life from Model Lake :  3.86E+014  hours   (1.608E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0037          1.32         1000       
   Water     3.73            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 7.4e+003 hr

    Click to predict properties on the Chemicalize site


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