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

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

  • Molecular FormulaC25H23ClN4O3
  • Average mass462.928 Da
  • Monoisotopic mass462.145874 Da
  • ChemSpider ID1528528

  • 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)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyan-N-cyclohexylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylacrylamide [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-méthylphénoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-[2-(4-chloro-3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexyl-, (2E)- [ACD/Index Name]
(2E)-3-[2-(4-chloro-3-methylphenoxy)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-2-cyano-N-cyclohexylprop-2-enamide
(2E)-3-[2-(4-chloro-3-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylprop-2-enamide
(E)-3-[2-(4-chloro-3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclohexylprop-2-enamide
620108-10-3 [RN]

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

ZINC02425727 [DBID]

    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: 1.653
    Molar Refractivity: 127.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.62
    ACD/KOC (pH 5.5): 1441.18
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.56
    ACD/KOC (pH 7.4): 1440.70
    Polar Surface Area: 95 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 347.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-016  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.09484
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8342 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 :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.143E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.743
      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)    :   0.0693
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1102
 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):  3.09E-011 Pa (2.32E-013 mm Hg)
  Log Koa (Koawin est  ): 17.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+004 
       Octanol/air (Koa) model:  1.36E+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 = 156.0971 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 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    :  6.8E+004
      Log Koc:  4.833 

 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 = 2.771 (BCF = 589.8)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.809E+011  hours   (3.671E+010 days)
    Half-Life from Model Lake :  9.61E+012  hours   (4.004E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00795         1.49         1000       
   Water     4.75            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  7.4             3.89e+004    0          
     Persistence Time: 6.02e+003 hr

    Click to predict properties on the Chemicalize site


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