ChemSpider 2D Image | Ethyl 7-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate | C23H23ClN2O4

Ethyl 7-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate

  • Molecular FormulaC23H23ClN2O4
  • Average mass426.893 Da
  • Monoisotopic mass426.134644 Da
  • ChemSpider ID1273444

More details:

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

3-Quinolinecarboxylic acid, 7-chloro-8-methyl-4-[[4-(propoxycarbonyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
7-Chloro-8-méthyl-4-{[4-(propoxycarbonyl)phényl]amino}-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 7-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
Ethyl-7-chlor-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}-3-chinolincarboxylat [German] [ACD/IUPAC Name]
441316-41-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 7-chloro-8-methyl-4-((4-(propoxycarbonyl)phenyl)imino)-1,4-dihydroquinoline-3-carboxylate

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

EU-0075232 [DBID]
ZINC01770429 [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: 544.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.81
    ACD/LogD (pH 5.5): 6.53
    ACD/BCF (pH 5.5): 54077.55
    ACD/KOC (pH 5.5): 84511.09
    ACD/LogD (pH 7.4): 6.54
    ACD/BCF (pH 7.4): 55197.03
    ACD/KOC (pH 7.4): 86260.60
    Polar Surface Area: 78 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 336.3±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.0007796
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.155E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -12.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5312
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1198  (months      )
   Biowin4 (Primary Survey Model) :   3.3475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2261
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6213
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 19.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  1.9E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5364 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.223E+004
      Log Koc:  4.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.139E-002  L/mol-sec
  Kb Half-Life at pH 8:     193.797  days   
  Kb Half-Life at pH 7:       5.306  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.090 (BCF = 1.231e+004)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+011  hours   (4.711E+009 days)
    Half-Life from Model Lake : 1.233E+012  hours   (5.139E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       2.74e-006       3.19         1000       
   Water     1.19            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.21e+003 hr

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