ChemSpider 2D Image | Ethyl 4-({[2-(3,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)benzoate | C27H24N2O3

Ethyl 4-({[2-(3,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)benzoate

  • Molecular FormulaC27H24N2O3
  • Average mass424.491 Da
  • Monoisotopic mass424.178680 Da
  • ChemSpider ID1378598

More details:

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

4-({[2-(3,4-Diméthylphényl)-4-quinoléinyl]carbonyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-(3,4-dimethylphenyl)-4-quinolinyl]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[2-(3,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[2-(3,4-dimethylphenyl)-4-chinolinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
353474-49-4 [RN]
4-{[2-(3,4-Dimethyl-phenyl)-quinoline-4-carbonyl]-amino}-benzoic acid ethyl ester
ethyl 4-({[2-(3,4-dimethylphenyl)quinolin-4-yl]carbonyl}amino)benzoate
ethyl 4-(2-(3,4-dimethylphenyl)quinoline-4-carboxamido)benzoate
ethyl 4-{[2-(3,4-dimethylphenyl)-4-quinolyl]carbonylamino}benzoate
MFCD01344431
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986102 [DBID]
ZINC02081573 [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: 557.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 291.0±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 127.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 18015.44
    ACD/KOC (pH 5.5): 38649.12
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18103.38
    ACD/KOC (pH 7.4): 38837.78
    Polar Surface Area: 68 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 347.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  0.006959
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0391
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1974  (months      )
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5022
 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):  1.04E-009 Pa (7.78E-012 mm Hg)
  Log Koa (Koawin est  ): 20.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  1.29E+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 =  24.7983 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.176 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    :  3.598E+005
      Log Koc:  5.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.251 (BCF = 1.782e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.65E+012  hours   (4.021E+011 days)
    Half-Life from Model Lake : 1.053E+014  hours   (4.387E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       6.61e-005       10.4         1000       
   Water     1.67            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 5.78e+003 hr

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