ChemSpider 2D Image | 6-Chloro-3-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-phenyl-2(1H)-quinolinone | C26H20ClNO4

6-Chloro-3-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC26H20ClNO4
  • Average mass445.894 Da
  • Monoisotopic mass445.108093 Da
  • ChemSpider ID4494110

  • Double-bond stereo - Double-bond stereo

More details:

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

2(1H)-Quinolinone, 6-chloro-3-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-4-phenyl- [ACD/Index Name]
6-Chlor-3-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-3-[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-3-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
6-chloro-3-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-phenylquinolin-2(1H)-one
324060-61-9 [RN]
6-chloro-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
6-Chloro-3-[3-(3,4-dimethoxy-phenyl)-acryloyl]-4-phenyl-1H-quinolin-2-one

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

BAS 00345615 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 357.1±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1970.77
    ACD/KOC (pH 5.5): 7940.80
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1931.15
    ACD/KOC (pH 7.4): 7781.17
    Polar Surface Area: 65 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 342.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.07344
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.435E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -15.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0328
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8697  (months      )
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1190
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8543
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 20.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  6.92E+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 =  90.8465 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.5065 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.413 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.885831 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    11.935831 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.527 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.304 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    :  1.53E+005
      Log Koc:  5.185 

 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 = 3.207 (BCF = 1610)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+014  hours   (5.05E+012 days)
    Half-Life from Model Lake : 1.322E+015  hours   (5.51E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       3.12e-006       1.33         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

    Click to predict properties on the Chemicalize site


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