ChemSpider 2D Image | Ethyl (2E)-2-cyano-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate | C28H24N4O3

Ethyl (2E)-2-cyano-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate

  • Molecular FormulaC28H24N4O3
  • Average mass464.515 Da
  • Monoisotopic mass464.184845 Da
  • ChemSpider ID1428076

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyano-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[2-[bis(phenylmethyl)amino]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-cyano-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylate [ACD/IUPAC Name]
Ethyl-(2E)-2-cyan-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylat [German] [ACD/IUPAC Name]
796879-39-5 [RN]
ethyl (2E)-2-cyano-3-[2-(dibenzylamino)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
ethyl (2E)-3-{2-[bisbenzylamino]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}-2-cyanoprop-2-enoate
ethyl (E)-2-cyano-3-[2-(dibenzylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.0±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 137.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 504.84
    ACD/KOC (pH 5.5): 2995.83
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 504.84
    ACD/KOC (pH 7.4): 2995.86
    Polar Surface Area: 86 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 392.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-015  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.3198
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -15.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2686
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9655  (months      )
   Biowin4 (Primary Survey Model) :   3.2685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1611
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5886
 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):  4.97E-010 Pa (3.73E-012 mm Hg)
  Log Koa (Koawin est  ): 19.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+003 
       Octanol/air (Koa) model:  2.55E+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 = 187.9352 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.850500 E-17 cm3/molecule-sec
      Half-Life =     1.347 Days (at 7E11 mol/cm3)
      Half-Life =     32.339 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    :  1.79E+006
      Log Koc:  6.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.286 (BCF = 193.1)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.05E+013  hours   (2.937E+012 days)
    Half-Life from Model Lake : 7.691E+014  hours   (3.204E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       4.07e-005       1.31         1000       
   Water     8.65            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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