ChemSpider 2D Image | O3-ethyl O6-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate | C22H20N2O5

O3-ethyl O6-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate

  • Molecular FormulaC22H20N2O5
  • Average mass392.405 Da
  • Monoisotopic mass392.137207 Da
  • ChemSpider ID1003856

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[(3-acetylphenyl)amino]-, 3-ethyl 6-methyl ester [ACD/Index Name]
3-Ethyl-6-methyl-4-[(3-acetylphenyl)amino]-3,6-chinolindicarboxylat [German] [ACD/IUPAC Name]
4-[(3-Acétylphényl)amino]-3,6-quinoléinedicarboxylate de 3-éthyle et de 6-méthyle [French] [ACD/IUPAC Name]
3-ethyl 6-methyl 4-((3-acetylphenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
3-ethyl 6-methyl 4-(3-acetylphenylamino)quinoline-3,6-dicarboxylate
3-ethyl 6-methyl 4-[(3-acetylphenyl)amino]-3,6-quinolinedicarboxylate [ACD/IUPAC Name]
3-ethyl 6-methyl 4-[(3-acetylphenyl)amino]quinoline-3,6-dicarboxylate
3-O-ethyl 6-O-methyl 4-(3-acetylanilino)quinoline-3,6-dicarboxylate
4-(3-Acetyl-phenylamino)-quinoline-3,6-dicarboxylic acid 3-ethyl ester 6-methyl ester
433317-74-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00949606 [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: 536.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 109.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1869.90
    ACD/KOC (pH 5.5): 7432.53
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2065.21
    ACD/KOC (pH 7.4): 8208.87
    Polar Surface Area: 95 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 306.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.3744
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.9621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3086
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4661
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 19.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  1.94E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0293 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2469
      Log Koc:  3.393 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.030 (BCF = 107.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.591E+013  hours   (3.58E+012 days)
    Half-Life from Model Lake : 9.372E+014  hours   (3.905E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       6.63e-009       3.52         1000       
   Water     9.6             900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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