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, version: 14.00

    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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