ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 7-chloro-8-methyl-2-phenyl-4-quinolinecarboxylate | C26H20ClNO4

2-(4-Methoxyphenyl)-2-oxoethyl 7-chloro-8-methyl-2-phenyl-4-quinolinecarboxylate

  • Molecular FormulaC26H20ClNO4
  • Average mass445.894 Da
  • Monoisotopic mass445.108093 Da
  • ChemSpider ID3413279

More details:

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

2-(4-Methoxyphenyl)-2-oxoethyl 7-chloro-8-methyl-2-phenyl-4-quinolinecarboxylate [ACD/IUPAC Name]
2-(4-methoxyphenyl)-2-oxoethyl 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
2-(4-Methoxyphenyl)-2-oxoethyl-7-chlor-8-methyl-2-phenyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 7-chloro-8-methyl-2-phenyl-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
7-Chloro-8-méthyl-2-phényl-4-quinoléinecarboxylate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
669759-58-4 [RN]
7-Chloro-8-methyl-2-phenyl-quinoline-4-carboxylic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
GXKFLPQLRDEUCE-UHFFFAOYSA-N

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

AK-918/42308697 [DBID]
ZINC08383512 [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: 667.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 357.8±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.87
    ACD/LogD (pH 5.5): 6.11
    ACD/BCF (pH 5.5): 25784.99
    ACD/KOC (pH 5.5): 50030.79
    ACD/LogD (pH 7.4): 6.11
    ACD/BCF (pH 7.4): 25785.95
    ACD/KOC (pH 7.4): 50032.66
    Polar Surface Area: 65 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 348.1±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  0.01579
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14642 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-014  atm-m3/mole
   Group Method:   1.99E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8485
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0139  (months      )
   Biowin4 (Primary Survey Model) :   3.2593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2384
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9605
 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-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  2.81E+005 
   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 =  27.9085 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.479E+005
      Log Koc:  5.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.969 (BCF = 930.7)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.976E+010  hours   (3.323E+009 days)
    Half-Life from Model Lake : 8.702E+011  hours   (3.626E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.000308        9.2          1000       
   Water     2.77            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

    Click to predict properties on the Chemicalize site


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