ChemSpider 2D Image | (2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile | C26H21N3O5S

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile

  • Molecular FormulaC26H21N3O5S
  • Average mass487.527 Da
  • Monoisotopic mass487.120178 Da
  • ChemSpider ID4757144

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[2-(4-Methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-[2-(4-Méthoxyphénoxy)-9-méthyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-méthylphényl)sulfonyl]acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]-, (2E)- [ACD/Index Name]
(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]-2-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylbenzenesulfonyl)prop-2-enenitrile
(2E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-2-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
(E)-3-[2-(4-methoxyphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
620112-19-8 [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: 597.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.4±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 133.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.28
    ACD/KOC (pH 5.5): 1142.40
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.28
    ACD/KOC (pH 7.4): 1142.40
    Polar Surface Area: 117 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 376.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-016  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.4337
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2567 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -16.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3511
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7941  (months      )
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0167
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9642
 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):  3.23E-011 Pa (2.42E-013 mm Hg)
  Log Koa (Koawin est  ): 20.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+004 
       Octanol/air (Koa) model:  2.54E+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 = 150.3670 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.751000 E-17 cm3/molecule-sec
      Half-Life =     0.199 Days (at 7E11 mol/cm3)
      Half-Life =      4.782 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    :  1.754E+005
      Log Koc:  5.244 

 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 = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+015  hours   (6.42E+013 days)
    Half-Life from Model Lake : 1.681E+016  hours   (7.004E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.42e-005       1.26         1000       
   Water     9.12            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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