ChemSpider 2D Image | Ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxy-3-quinolinecarboxylate | C23H26N2O5

Ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxy-3-quinolinecarboxylate

  • Molecular FormulaC23H26N2O5
  • Average mass410.463 Da
  • Monoisotopic mass410.184174 Da
  • ChemSpider ID1006245

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

3-Quinolinecarboxylic acid, 4-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-6-methoxy-, ethyl ester [ACD/Index Name]
4-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-6-méthoxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxy-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxyquinoline-3-carboxylate
Ethyl-4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6-methoxy-3-chinolincarboxylat [German] [ACD/IUPAC Name]
4-(homoveratrylamino)-6-methoxy-quinoline-3-carboxylic acid ethyl ester
449185-38-0 [RN]
AGN-PC-0K1T62
AKOS001673517
CHEMBL1525698
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000585318 [DBID]
NCGC00099941-01 [DBID]
SMR000204081 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.7±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 723.60
    ACD/KOC (pH 5.5): 2281.11
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4369.16
    ACD/KOC (pH 7.4): 13773.56
    Polar Surface Area: 79 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 339.8±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) =  5.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  523.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  223.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.08E-011  (Modified Grain method)
        Subcooled liquid VP: 6.82E-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):  0.06739
           log Kow used: 5.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.77206 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.01E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.071E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.38  (KowWin est)
      Log Kaw used:  -14.384  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.764
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9430
       Biowin2 (Non-Linear Model)     :   0.9987
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0481  (months      )
       Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3650
       Biowin6 (MITI Non-Linear Model):   0.0770
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2081
     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):  9.09E-007 Pa (6.82E-009 mm Hg)
      Log Koa (Koawin est  ): 19.764
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.3 
           Octanol/air (Koa) model:  1.43E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 120.1830 E-12 cm3/molecule-sec
          Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.068 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.672E+005
          Log Koc:  5.669 
    
     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 = 3.441 (BCF = 2759)
           log Kow used: 5.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.174E+013  hours   (4.894E+011 days)
        Half-Life from Model Lake : 1.281E+014  hours   (5.338E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.57  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    85.83  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       6.52e-008       2.14         1000       
       Water     4.56            1.44e+003    1000       
       Soil      64.6            2.88e+003    1000       
       Sediment  30.9            1.3e+004     0          
         Persistence Time: 4.07e+003 hr
    
    
    
    
                        

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