ChemSpider 2D Image | 3-ethyl 6-methyl 4-[(2-methoxyphenyl)amino]quinoline-3,6-dicarboxylate | C21H20N2O5

3-ethyl 6-methyl 4-[(2-methoxyphenyl)amino]quinoline-3,6-dicarboxylate

  • Molecular FormulaC21H20N2O5
  • Average mass380.394 Da
  • Monoisotopic mass380.137207 Da
  • ChemSpider ID1003849

More details:

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

3,6-Quinolinedicarboxylic acid, 4-[(2-methoxyphenyl)amino]-, 3-ethyl 6-methyl ester
3-ethyl 6-methyl 4-[(2-methoxyphenyl)amino]quinoline-3,6-dicarboxylate
371129-21-4 [RN]
3-ethyl 6-methyl 4-((2-methoxyphenyl)amino)quinoline-3,6-dicarboxylate
3-ethyl 6-methyl 4-((2-methoxyphenyl)imino)-1,4-dihydroquinoline-3,6-dicarboxylate
3-O-ethyl 6-O-methyl 4-(2-methoxyanilino)quinoline-3,6-dicarboxylate
AGN-PC-0K1RMR
ethyl 6-(methoxycarbonyl)-4-[(2-methoxyphenyl)amino]quinoline-3-carboxylate
MolPort-000-664-589
Oprea1_247251
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0045816 [DBID]
ZINC00949599 [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: 499.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.7±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 106.4±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): 4.79
    ACD/BCF (pH 5.5): 2439.56
    ACD/KOC (pH 5.5): 8764.13
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2944.00
    ACD/KOC (pH 7.4): 10576.32
    Polar Surface Area: 87 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 299.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 6.22E-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):  0.202
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.577E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4218
   Biowin6 (MITI Non-Linear Model):   0.1173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1038
 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):  8.29E-006 Pa (6.22E-008 mm Hg)
  Log Koa (Koawin est  ): 18.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  1.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7547 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6426
      Log Koc:  3.808 

 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 = 3.178 (BCF = 1508)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+012  hours   (1.086E+011 days)
    Half-Life from Model Lake : 2.844E+013  hours   (1.185E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       5.1e-008        1.85         1000       
   Water     7.94            900          1000       
   Soil      72.3            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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