ChemSpider 2D Image | Ethyl 4-{[4-(benzyloxy)phenyl]amino}-6,8-dimethyl-3-quinolinecarboxylate | C27H26N2O3

Ethyl 4-{[4-(benzyloxy)phenyl]amino}-6,8-dimethyl-3-quinolinecarboxylate

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID1275685

More details:

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

3-Quinolinecarboxylic acid, 6,8-dimethyl-4-[[4-(phenylmethoxy)phenyl]amino]-, ethyl ester [ACD/Index Name]
4-{[4-(Benzyloxy)phényl]amino}-6,8-diméthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(benzyloxy)phenyl]amino}-6,8-dimethyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-(benzyloxy)phenyl]amino}-6,8-dimethyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
442151-57-7 [RN]
AC1LTPLJ
AGN-PC-0K6T25
CHEMBL1573921
ethyl 4-{[4-(benzyloxy)phenyl]amino}-6,8-dimethylquinoline-3-carboxylate
ethyl 6,8-dimethyl-4-(4-phenylmethoxyanilino)quinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00099247-01 [DBID]
ZINC01774757 [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: 571.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.12
    ACD/LogD (pH 5.5): 6.79
    ACD/BCF (pH 5.5): 80511.61
    ACD/KOC (pH 5.5): 105231.50
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 103166.42
    ACD/KOC (pH 7.4): 134842.13
    Polar Surface Area: 60 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 354.5±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-012  (Modified Grain method)
    Subcooled liquid VP: 7.74E-010 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):  0.0003058
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.552E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -12.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8543
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0761  (months      )
   Biowin4 (Primary Survey Model) :   3.2979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8233
 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):  1.03E-007 Pa (7.74E-010 mm Hg)
  Log Koa (Koawin est  ): 20.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.1 
       Octanol/air (Koa) model:  8.99E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.5940 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+006
      Log Koc:  6.160 

 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 = 3.434 (BCF = 2719)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+011  hours   (7.542E+009 days)
    Half-Life from Model Lake : 1.975E+012  hours   (8.228E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       2.69e-005       1.02         1000       
   Water     1.16            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.23e+003 hr

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