ChemSpider 2D Image | Ethyl 4-[(3-chlorophenyl)amino]-6-ethoxy-3-quinolinecarboxylate | C20H19ClN2O3

Ethyl 4-[(3-chlorophenyl)amino]-6-ethoxy-3-quinolinecarboxylate

  • Molecular FormulaC20H19ClN2O3
  • Average mass370.829 Da
  • Monoisotopic mass370.108429 Da
  • ChemSpider ID859534

More details:

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

3-Quinolinecarboxylic acid, 4-[(3-chlorophenyl)amino]-6-ethoxy-, ethyl ester [ACD/Index Name]
4-[(3-Chlorophényl)amino]-6-éthoxy-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(3-chlorophenyl)amino]-6-ethoxy-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-[(3-chlorophenyl)amino]-6-ethoxyquinoline-3-carboxylate
Ethyl-4-[(3-chlorphenyl)amino]-6-ethoxy-3-chinolincarboxylat [German] [ACD/IUPAC Name]
383893-72-9 [RN]
AC1LKJSM
AGN-PC-0JZ2Q3
ethyl 4-(3-chloroanilino)-6-ethoxy-3-quinolinecarboxylate
ethyl 4-(3-chloroanilino)-6-ethoxyquinoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41015683 [DBID]
EU-0077683 [DBID]
ZINC00645419 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.1±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.01
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 3744.47
    ACD/KOC (pH 5.5): 10210.32
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7683.09
    ACD/KOC (pH 7.4): 20950.03
    Polar Surface Area: 60 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 289.7±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-008 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):  0.01792
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58531 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-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.413E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4609
   Biowin2 (Non-Linear Model)     :   0.5370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.3451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1617
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3647
 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):  9.48E-006 Pa (7.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  1.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.3959 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.013E+004
      Log Koc:  4.603 

 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 = 4.180 (BCF = 1.513e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+010  hours   (7.033E+008 days)
    Half-Life from Model Lake : 1.841E+011  hours   (7.672E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       2.86e-006       1.18         1000       
   Water     1.77            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.69e+003 hr

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