3-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-6-methyl-4-phenyl-2(1H)-quinolinone

Molecular FormulaC₂₆H₂₁NO₃
Average mass395.450 Da
Monoisotopic mass395.152130 Da
ChemSpider ID4687605

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

2(1H)-Quinolinone, 3-[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]-6-methyl-4-phenyl- [ACD/Index Name]

3-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-6-methyl-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]

3-[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]-6-méthyl-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]

3-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-6-methyl-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]

[328076-61-5] [RN]

3-[(2E)-3-(4-METHOXYPHENYL)PROP-2-ENOYL]-6-METHYL-4-PHENYL-1H-QUINOLIN-2-ONE

3-[3-(4-Methoxy-phenyl)-acryloyl]-6-methyl-4-phenyl-1H-quinolin-2-one

3-[3-(4-Methoxyphenyl)acryloyl]-6-methyl-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]

328076-61-5 [RN]

Ceranib 1

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

BAS 00938624 [DBID]

CCRIS 4693 [DBID]

ZINC04032158 [DBID]

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

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  Soluble to 100 mM in DMSO Tocris Bioscience 4448

Miscellaneous

Bio Activity:

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

Density:	1.2±0.1 g/cm³
Boiling Point:	633.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	93.6±3.0 kJ/mol
Flash Point:	336.8±31.5 °C
Index of Refraction:	1.649
Molar Refractivity:	117.5±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.36
ACD/LogD (pH 5.5):	4.57
ACD/BCF (pH 5.5):	1734.63
ACD/KOC (pH 5.5):	7248.02
ACD/LogD (pH 7.4):	4.56
ACD/BCF (pH 7.4):	1731.64
ACD/KOC (pH 7.4):	7235.50
Polar Surface Area:	55 Å²
Polarizability:	46.6±0.5 10^-24cm³
Surface Tension:	51.3±3.0 dyne/cm
Molar Volume:	322.6±3.0 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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 9.36E-011 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):  0.1316
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024613 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0909
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1376  (months      )
   Biowin4 (Primary Survey Model) :   3.4739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1281
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4710
 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):  1.25E-008 Pa (9.36E-011 mm Hg)
  Log Koa (Koawin est  ): 20.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  4.4E+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 = 105.3941 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.0541 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.218 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.188 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.249998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.048 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.721E+004
      Log Koc:  4.888 

 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 = 3.263 (BCF = 1831)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.033E+013  hours   (2.514E+012 days)
    Half-Life from Model Lake : 6.581E+014  hours   (2.742E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       1.19e-006       0.733        1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

Click to predict properties on the Chemicalize site

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3-[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]-6-methyl-4-phenyl-2(1H)-quinolinone

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