ChemSpider 2D Image | Ethyl 4-[(2-ethylphenyl)amino]-3-quinolinecarboxylate | C20H20N2O2

Ethyl 4-[(2-ethylphenyl)amino]-3-quinolinecarboxylate

  • Molecular FormulaC20H20N2O2
  • Average mass320.385 Da
  • Monoisotopic mass320.152466 Da
  • ChemSpider ID618303

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

3-Quinolinecarboxylic acid, 4-[(2-ethylphenyl)amino]-, ethyl ester [ACD/Index Name]
4-[(2-Éthylphényl)amino]-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2-ethylphenyl)amino]-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[(2-ethylphenyl)amino]quinoline-3-carboxylate
Ethyl-4-[(2-ethylphenyl)amino]-3-chinolincarboxylat [German] [ACD/IUPAC Name]
307535-61-1 [RN]
AC1LEAH6
AGN-PC-0JV976
ethyl 4-((2-ethylphenyl)imino)-1,4-dihydroquinoline-3-carboxylate
ethyl 4-(2-ethylanilino)-3-quinolinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15033372 [DBID]
ChemDiv1_023581 [DBID]
EU-0041161 [DBID]
ZINC00098366 [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: 434.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±28.7 °C
    Index of Refraction: 1.642
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8488.21
    ACD/KOC (pH 5.5): 21936.58
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9392.84
    ACD/KOC (pH 7.4): 24274.48
    Polar Surface Area: 51 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 270.0±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.0512
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.966E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5901
   Biowin2 (Non-Linear Model)     :   0.7701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0135
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3837
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 16.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  5.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1065 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.029E+004
      Log Koc:  4.780 

 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 = 4.043 (BCF = 1.103e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.238E+008  hours   (2.599E+007 days)
    Half-Life from Model Lake : 6.805E+009  hours   (2.835E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       2.36e-005       1.19         1000       
   Water     2.82            900          1000       
   Soil      46.4            1.8e+003     1000       
   Sediment  50.8            8.1e+003     0          
     Persistence Time: 3.54e+003 hr

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