ChemSpider 2D Image | (2E)-3-[2-(4-Chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylacrylamide | C25H23ClN4O3

(2E)-3-[2-(4-Chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylacrylamide

  • Molecular FormulaC25H23ClN4O3
  • Average mass462.928 Da
  • Monoisotopic mass462.145874 Da
  • ChemSpider ID1529249

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-(4-Chlor-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyan-N-cyclopentylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylacrylamide [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-méthylphénoxy)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentyl-, (2E)- [ACD/Index Name]
(2E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-2-cyano-N-cyclopentylprop-2-enamide
(2E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
(E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
620537-07-7 [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: 1.654
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.54
    ACD/KOC (pH 5.5): 1835.07
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.46
    ACD/KOC (pH 7.4): 1834.44
    Polar Surface Area: 95 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 346.2±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-016  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  0.08492
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0309 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 :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2586
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9963
 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):  3.51E-011 Pa (2.63E-013 mm Hg)
  Log Koa (Koawin est  ): 17.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+004 
       Octanol/air (Koa) model:  1.3E+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 = 177.2532 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   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
   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    :  6.096E+004
      Log Koc:  4.785 

 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 = 2.814 (BCF = 651.6)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.498E+011  hours   (3.124E+010 days)
    Half-Life from Model Lake :  8.18E+012  hours   (3.408E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00665         1.09         1000       
   Water     4.84            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  8.51            3.89e+004    0          
     Persistence Time: 5.83e+003 hr

    Click to predict properties on the Chemicalize site


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