ChemSpider 2D Image | Methyl 3-({[2-(3-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)benzoate | C26H22N2O4

Methyl 3-({[2-(3-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)benzoate

  • Molecular FormulaC26H22N2O4
  • Average mass426.464 Da
  • Monoisotopic mass426.157959 Da
  • ChemSpider ID879248

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

3-({[2-(3-Éthoxyphényl)-4-quinoléinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[2-(3-ethoxyphenyl)-4-quinolinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-({[2-(3-ethoxyphenyl)-4-quinolinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-3-({[2-(3-ethoxyphenyl)-4-chinolinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
3-{[2-(3-Ethoxy-phenyl)-quinoline-4-carbonyl]-amino}-benzoic acid methyl ester
438532-43-5 [RN]
AC1LKICZ
AGN-PC-0JZGEC
AKOS003276247
KEDMXUIFEQLTHU-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360984 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 124.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3523.73
    ACD/KOC (pH 5.5): 12029.76
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3531.26
    ACD/KOC (pH 7.4): 12055.48
    Polar Surface Area: 78 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 339.3±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) =  5.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  637.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  276.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.26E-014  (Modified Grain method)
        Subcooled liquid VP: 7.57E-012 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):  0.04965
           log Kow used: 5.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.20799 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.06E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.424E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.42  (KowWin est)
      Log Kaw used:  -15.606  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0608
       Biowin2 (Non-Linear Model)     :   0.9975
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2846  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2660
       Biowin6 (MITI Non-Linear Model):   0.0431
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7557
     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):  1.01E-009 Pa (7.57E-012 mm Hg)
      Log Koa (Koawin est  ): 21.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.97E+003 
           Octanol/air (Koa) model:  2.61E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.5054 E-12 cm3/molecule-sec
          Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.355 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.564E+004
          Log Koc:  4.981 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.158E-001  L/mol-sec
      Kb Half-Life at pH 8:      69.260  days   
      Kb Half-Life at pH 7:       1.896  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.470 (BCF = 2953)
           log Kow used: 5.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.995E+014  hours   (8.313E+012 days)
        Half-Life from Model Lake : 2.177E+015  hours   (9.069E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              87.19  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    86.45  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       7.17e-006       4.71         1000       
       Water     5.88            900          1000       
       Soil      61.9            1.8e+003     1000       
       Sediment  32.2            8.1e+003     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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