ChemSpider 2D Image | Ethyl 4-{[4-(methoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate | C20H18N2O4

Ethyl 4-{[4-(methoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID890932

More details:

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

3-Quinolinecarboxylic acid, 4-[[4-(methoxycarbonyl)phenyl]amino]-, ethyl ester [ACD/Index Name]
4-{[4-(Méthoxycarbonyl)phényl]amino}-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(methoxycarbonyl)phenyl]amino}-3-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
Ethyl-4-{[4-(methoxycarbonyl)phenyl]amino}-3-chinolincarboxylat [German] [ACD/IUPAC Name]
307535-80-4 [RN]
AC1LK3BP
AGN-PC-0JZO9K
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-((4-(methoxycarbonyl)phenyl)imino)-1,4-dihydroquinoline-3-carboxylate
More...

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

AF-399/15030326 [DBID]
ChemDiv1_023407 [DBID]
ZINC00706844 [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: 485.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.4±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 1917.00
    ACD/KOC (pH 5.5): 6768.45
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3112.45
    ACD/KOC (pH 7.4): 10989.31
    Polar Surface Area: 78 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 275.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.1659
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -12.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6954
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3237
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0901
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 17.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  1.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7575 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8843
      Log Koc:  3.947 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.229E-002  L/mol-sec
  Kb Half-Life at pH 8:     189.670  days   
  Kb Half-Life at pH 7:       5.193  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.421 (BCF = 2633)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+011  hours   (6.171E+009 days)
    Half-Life from Model Lake : 1.616E+012  hours   (6.732E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       2.12e-007       3.06         1000       
   Water     6.27            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  29.9            8.1e+003     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement