ChemSpider 2D Image | Diethyl {[7-chloro-2-(4-chlorophenyl)-6-methoxy-4-quinolinyl]carbonyl}malonate | C24H21Cl2NO6

Diethyl {[7-chloro-2-(4-chlorophenyl)-6-methoxy-4-quinolinyl]carbonyl}malonate

  • Molecular FormulaC24H21Cl2NO6
  • Average mass490.333 Da
  • Monoisotopic mass489.074585 Da
  • ChemSpider ID487027

More details:

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

{[7-Chloro-2-(4-chlorophényl)-6-méthoxy-4-quinoléinyl]carbonyl}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[7-chloro-2-(4-chlorophenyl)-6-methoxy-4-quinolinyl]carbonyl}malonate [ACD/IUPAC Name]
Diethyl 2-([7-chloro-2-(4-chlorophenyl)-6-methoxy-4-quinolinyl]carbonyl)malonate
Diethyl-{[7-chlor-2-(4-chlorphenyl)-6-methoxy-4-chinolinyl]carbonyl}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[7-chloro-2-(4-chlorophenyl)-6-methoxy-4-quinolinyl]carbonyl]-, diethyl ester [ACD/Index Name]
Diethyl 2-[4-chlorophenyl]-6-methoxy-7-chlorocinchoninylpropanedioate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.4±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 2715.08
ACD/KOC (pH 5.5): 8044.57
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 81.29
ACD/KOC (pH 7.4): 240.85
Polar Surface Area: 92 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 367.9±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-012  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  0.04921
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -14.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6364
   Biowin2 (Non-Linear Model)     :   0.8775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9022  (months      )
   Biowin4 (Primary Survey Model) :   3.3224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3731
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8592
 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):  7.43E-008 Pa (5.57E-010 mm Hg)
  Log Koa (Koawin est  ): 19.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.4 
       Octanol/air (Koa) model:  1.71E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3166 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.965 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    :  3.274E+004
      Log Koc:  4.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.269 (BCF = 185.9)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.155E+013  hours   (1.731E+012 days)
    Half-Life from Model Lake : 4.533E+014  hours   (1.889E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       3.21e-007       17.9         1000       
   Water     6.35            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  17.4            1.3e+004     0          
     Persistence Time: 3.44e+003 hr

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