ChemSpider 2D Image | (2E)-3-[2-(4-tert-Butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)acrylonitrile | C28H30N4O3

(2E)-3-[2-(4-tert-Butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)acrylonitrile

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID1445399

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-(4-tert-Butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)acrylonitrile
(2E)-3-{9-Methyl-2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(1-piperidinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-{9-Methyl-2-[4-(2-methyl-2-propanyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(1-piperidinylcarbonyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-{9-Méthyl-2-[4-(2-méthyl-2-propanyl)phénoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}-2-(1-pipéridinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]
1-Piperidinepropanenitrile, α-[[2-[4-(1,1-dimethylethyl)phenoxy]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
(2E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)prop-2-enenitrile
(2E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile
(2E)-3-{2-[4-(tert-butyl)phenoxy]-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-2-(piperidylcarbonyl)prop-2-enenitrile
(E)-3-[2-(4-tert-butylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
620111-20-8 [RN]

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

ZINC02235204 [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: 562.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 137.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 675.16
    ACD/KOC (pH 5.5): 3688.83
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 675.16
    ACD/KOC (pH 7.4): 3688.84
    Polar Surface Area: 86 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 394.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-015  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.02779
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8916 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 :   8.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -12.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.514
      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)    :   0.0578
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (Koawin est  ): 17.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  8.02E+004 
   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 = 178.4466 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.467500 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.030 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    :  1.024E+006
      Log Koc:  6.010 

 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 = 3.208 (BCF = 1613)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+011  hours   (6.014E+009 days)
    Half-Life from Model Lake : 1.574E+012  hours   (6.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00496         1.12         1000       
   Water     3.56            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  20.2            3.89e+004    0          
     Persistence Time: 7.07e+003 hr

    Click to predict properties on the Chemicalize site


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