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

Molecular FormulaC₂₇H₃₀N₆O₃
Average mass486.565 Da
Monoisotopic mass486.237946 Da
ChemSpider ID4717596

- Double-bond stereo

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Names and Synonyms

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

(2E)-2-Cyan-N-(4-ethoxyphenyl)-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]

(2E)-2-Cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]

(2E)-2-Cyano-N-(4-éthoxyphényl)-3-[2-(4-éthyl-1-pipérazinyl)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]

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

2-Propenamide, 2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethyl-1-piperazinyl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]

(2E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(2E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethylpiperazinyl)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enamide

(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-Cyano-N-(4-ethoxy-phenyl)-3-[2-(4-ethyl-piperazin-1-yl)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-acrylamide

796879-06-6 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.633
Molar Refractivity:	139.2±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	2.83
ACD/LogD (pH 5.5):	-0.12
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.35
ACD/LogD (pH 7.4):	0.37
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	7.26
Polar Surface Area:	101 Å²
Polarizability:	55.2±0.5 10^-24cm³
Surface Tension:	49.7±7.0 dyne/cm
Molar Volume:	389.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-017  (Modified Grain method)
    Subcooled liquid VP: 2.83E-014 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):  9.254
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7418.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.409E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -18.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9646
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1484
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6140
 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):  3.77E-012 Pa (2.83E-014 mm Hg)
  Log Koa (Koawin est  ): 20.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+005 
       Octanol/air (Koa) model:  1.1E+008 
   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 = 348.8094 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.078 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.305500 E-17 cm3/molecule-sec
      Half-Life =     0.216 Days (at 7E11 mol/cm3)
      Half-Life =      5.184 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    :  1.38E+005
      Log Koc:  5.140 

 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 = 0.841 (BCF = 6.94)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+017  hours   (9.838E+015 days)
    Half-Life from Model Lake : 2.576E+018  hours   (1.073E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       2.01e-006       0.644        1000       
   Water     23.4            4.32e+003    1000       
   Soil      76.6            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.01e+003 hr

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

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