ChemSpider 2D Image | Ethyl [{1-[ethoxy(oxo)acetyl]-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl}(phenyl)amino](oxo)acetate | C24H26N2O6

Ethyl [{1-[ethoxy(oxo)acetyl]-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl}(phenyl)amino](oxo)acetate

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID2149643

More details:

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

{[1-(2-Éthoxy-2-oxoacétyl)-2-méthyl-1,2,3,4-tétrahydro-4-quinoléinyl](phényl)amino}(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
1(2H)-Quinolineacetic acid, 4-[(2-ethoxy-1,2-dioxoethyl)phenylamino]-3,4-dihydro-2-methyl-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl [{1-[ethoxy(oxo)acetyl]-2-methyl-1,2,3,4-tetrahydro-4-quinolinyl}(phenyl)amino](oxo)acetate [ACD/IUPAC Name]
ethyl [{1-[ethoxy(oxo)acetyl]-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl}(phenyl)amino](oxo)acetate
Ethyl-[{1-[ethoxy(oxo)acetyl]-2-methyl-1,2,3,4-tetrahydro-4-chinolinyl}(phenyl)amino](oxo)acetat [German] [ACD/IUPAC Name]
371219-07-7 [RN]
AC1MFOCS
AGN-PC-0KA256
AKOS005609098
CHEMBL1404759
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.1±32.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 116.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.28
    ACD/KOC (pH 5.5): 935.34
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.28
    ACD/KOC (pH 7.4): 935.35
    Polar Surface Area: 93 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 348.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  118.6
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4355
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4242  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5448
   Biowin6 (MITI Non-Linear Model):   0.2496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8309
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8288 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.435E+005
      Log Koc:  5.387 

 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 = 0.357 (BCF = 2.273)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+010  hours   (4.96E+008 days)
    Half-Life from Model Lake : 1.298E+011  hours   (5.41E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00164         4.95         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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