ChemSpider 2D Image | (2E)-2-Cyano-N-(2-furylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide | C25H20N4O5

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

  • Molecular FormulaC25H20N4O5
  • Average mass456.450 Da
  • Monoisotopic mass456.143372 Da
  • ChemSpider ID1519652

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-(2-furylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-(2-furylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-(2-furylméthyl)-3-[2-(4-méthoxyphénoxy)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-(2-furanylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-N-(2-furylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enamide
(2E)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
(2E)-2-cyano-N-[(furan-2-yl)methyl]-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
620112-06-3 [RN]

    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: 1.634
    Molar Refractivity: 125.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.04
    ACD/KOC (pH 5.5): 479.58
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.04
    ACD/KOC (pH 7.4): 479.50
    Polar Surface Area: 117 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 349.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  3.292
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.09 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 :   7.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -15.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5214
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8834  (months      )
   Biowin4 (Primary Survey Model) :   3.6891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0722
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 18.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  4.71E+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 = 273.3040 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.178 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.148750 E-17 cm3/molecule-sec
      Half-Life =     0.186 Days (at 7E11 mol/cm3)
      Half-Life =      4.473 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.49E+005
      Log Koc:  5.173 

 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 = 1.419 (BCF = 26.23)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.745E+014  hours   (7.269E+012 days)
    Half-Life from Model Lake : 1.903E+015  hours   (7.93E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.000457        0.776        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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