(2E)-2-Cyano-3-[2-(2-isopropyl-5-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)acrylamide

Molecular FormulaC₂₉H₂₆N₄O₄
Average mass494.541 Da
Monoisotopic mass494.195404 Da
ChemSpider ID4709874

- Double-bond stereo

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Names and Synonyms

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

(2E)-2-Cyan-3-[2-(2-isopropyl-5-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)acrylamid [German] [ACD/IUPAC Name]

(2E)-2-Cyano-3-[2-(2-isopropyl-5-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)acrylamide [ACD/IUPAC Name]

2-Propenamide, 2-cyano-N-(4-methoxyphenyl)-3-[2-[5-methyl-2-(1-methylethyl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-, (2E)- [ACD/Index Name]

(2E)-2-cyano-N-(4-methoxyphenyl)-3-{2-[5-methyl-2-(methylethyl)phenoxy]-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)}prop-2-enamide

(2E)-2-cyano-N-(4-methoxyphenyl)-3-{2-[5-methyl-2-(propan-2-yl)phenoxy]-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}prop-2-enamide

(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-(5-methyl-2-propan-2-ylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

620108-59-0 [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:	1.616
Molar Refractivity:	141.7±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.02
ACD/LogD (pH 5.5):	4.04
ACD/BCF (pH 5.5):	692.32
ACD/KOC (pH 5.5):	3755.65
ACD/LogD (pH 7.4):	4.04
ACD/BCF (pH 7.4):	691.32
ACD/KOC (pH 7.4):	3750.21
Polar Surface Area:	104 Å²
Polarizability:	56.2±0.5 10^-24cm³
Surface Tension:	45.7±7.0 dyne/cm
Molar Volume:	405.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-018  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.02618
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11663 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 :   3.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.829E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -14.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6126
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6711
 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):  2.28E-012 Pa (1.71E-014 mm Hg)
  Log Koa (Koawin est  ): 19.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  1.67E+007 
   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 = 222.6664 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  1.637E+005
      Log Koc:  5.214 

 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 = 3.093 (BCF = 1239)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+013  hours   (1.773E+012 days)
    Half-Life from Model Lake : 4.642E+014  hours   (1.934E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00361         1.08         1000       
   Water     3.65            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  15.2            3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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(2E)-2-Cyano-3-[2-(2-isopropyl-5-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)acrylamide

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