ChemSpider 2D Image | Ethyl [(3-acetyl-6-chloro-4-phenyl-2-quinolinyl)oxy]acetate | C21H18ClNO4

Ethyl [(3-acetyl-6-chloro-4-phenyl-2-quinolinyl)oxy]acetate

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID1505179

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

(3-Acetyl-6-chloro-4-phenyl-quinolin-2-yloxy)-acetic acid ethyl ester
[(3-Acétyl-6-chloro-4-phényl-2-quinoléinyl)oxy]acétate d'éthyle [French] [ACD/IUPAC Name]
6046-52-2 [RN]
Acetic acid, 2-[(3-acetyl-6-chloro-4-phenyl-2-quinolinyl)oxy]-, ethyl ester [ACD/Index Name]
Ethyl [(3-acetyl-6-chloro-4-phenyl-2-quinolinyl)oxy]acetate [ACD/IUPAC Name]
Ethyl [(3-acetyl-6-chloro-4-phenylquinolin-2-yl)oxy]acetate
ethyl 2-((3-acetyl-6-chloro-4-phenylquinolin-2-yl)oxy)acetate
Ethyl-[(3-acetyl-6-chlor-4-phenyl-2-chinolinyl)oxy]acetat [German] [ACD/IUPAC Name]
378774-63-1 [RN]
ethyl 2-(3-acetyl-6-chloro-4-phenyl-2-quinolyloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09538855 [DBID]
BIM-0042064.P001 [DBID]
CBMicro_041930 [DBID]
ZINC02365504 [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: 510.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.3±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1864.11
    ACD/KOC (pH 5.5): 7631.34
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1864.12
    ACD/KOC (pH 7.4): 7631.37
    Polar Surface Area: 65 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 302.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  0.3071
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -10.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2260  (months      )
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2606
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9520 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+004
      Log Koc:  4.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.155 (BCF = 143)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+009  hours   (5.551E+007 days)
    Half-Life from Model Lake : 1.453E+010  hours   (6.056E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.000302        16.1         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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