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

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

  • Molecular FormulaC25H23ClN4O3
  • Average mass462.928 Da
  • Monoisotopic mass462.145874 Da
  • ChemSpider ID4727607

  • 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-(1-piperidinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-piperidinylcarbonyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-méthylphénoxy)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(1-pipéridinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[2-(4-Chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)acrylonitrile
1-Piperidinepropanenitrile, α-[[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
(2E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-2-(piperidylcarbonyl)prop-2-enenitrile
(2E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(piperidin-1-ylcarbonyl)prop-2-enenitrile
(2E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile
(E)-3-[2-(4-chloro-3-methylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.0±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.61
ACD/KOC (pH 5.5): 1156.85
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.61
ACD/KOC (pH 7.4): 1156.85
Polar Surface Area: 86 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 352.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-015  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.1274
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5948 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 :   2.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      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)    :   0.0511
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1557
 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):  3.41E-010 Pa (2.56E-012 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E+003 
       Octanol/air (Koa) model:  4.93E+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 = 189.0937 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 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    :  2.331E+005
      Log Koc:  5.368 

 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 = 2.655 (BCF = 451.9)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.515E+011  hours   (1.881E+010 days)
    Half-Life from Model Lake : 4.926E+012  hours   (2.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00243         1.04         1000       
   Water     4.24            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  4.59            3.89e+004    0          
     Persistence Time: 7.12e+003 hr

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