ChemSpider 2D Image | Ethyl 6-methoxy-4-[(4-methylphenyl)amino]-3-quinolinecarboxylate | C20H20N2O3

Ethyl 6-methoxy-4-[(4-methylphenyl)amino]-3-quinolinecarboxylate

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID617380

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

3-Quinolinecarboxylic acid, 6-methoxy-4-[(4-methylphenyl)amino]-, ethyl ester [ACD/Index Name]
6-Méthoxy-4-[(4-méthylphényl)amino]-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methoxy-4-[(4-methylphenyl)amino]-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 6-methoxy-4-[(4-methylphenyl)amino]quinoline-3-carboxylate
Ethyl-6-methoxy-4-[(4-methylphenyl)amino]-3-chinolincarboxylat [German] [ACD/IUPAC Name]
383894-45-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
ethyl 6-methoxy-4-(4-toluidino)-3-quinolinecarboxylate
ethyl 6-methoxy-4-(p-tolylimino)-1,4-dihydroquinoline-3-carboxylate
ETHYL-6-METHOXY-4-(4-TOLUIDINO)-3-QUINOLINECARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0081491 [DBID]
ZINC00095866 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 474.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.6±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 99.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.09
    ACD/BCF (pH 5.5): 4227.85
    ACD/KOC (pH 5.5): 13140.64
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4903.59
    ACD/KOC (pH 7.4): 15240.90
    Polar Surface Area: 60 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 277.5±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) =  5.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  464.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.3E-009  (Modified Grain method)
        Subcooled liquid VP: 2.09E-007 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):  0.0921
           log Kow used: 5.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.6829 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.49E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.586E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.75  (KowWin est)
      Log Kaw used:  -11.514  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.264
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7144
       Biowin2 (Non-Linear Model)     :   0.9619
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4916  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2501
       Biowin6 (MITI Non-Linear Model):   0.0518
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3602
     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):  2.79E-005 Pa (2.09E-007 mm Hg)
      Log Koa (Koawin est  ): 17.264
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.108 
           Octanol/air (Koa) model:  4.51E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.795 
           Mackay model           :  0.896 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 289.7478 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.579 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.176E+004
          Log Koc:  4.338 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.727 (BCF = 5330)
           log Kow used: 5.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.434E+010  hours   (5.974E+008 days)
        Half-Life from Model Lake : 1.564E+011  hours   (6.517E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.73  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.97  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       2.17e-006       0.886        1000       
       Water     4.22            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  42.3            8.1e+003     0          
         Persistence Time: 3.07e+003 hr
    
    
    
    
                        

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