ChemSpider 2D Image | Ethyl 4-{[(6-ethyl-2-phenyl-4-quinolinyl)carbonyl]amino}benzoate | C27H24N2O3

Ethyl 4-{[(6-ethyl-2-phenyl-4-quinolinyl)carbonyl]amino}benzoate

  • Molecular FormulaC27H24N2O3
  • Average mass424.491 Da
  • Monoisotopic mass424.178680 Da
  • ChemSpider ID1377864

More details:

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

4-{[(6-Éthyl-2-phényl-4-quinoléinyl)carbonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(6-ethyl-2-phenyl-4-quinolinyl)carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(6-ethyl-2-phenyl-4-quinolinyl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(6-ethyl-2-phenyl-4-chinolinyl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[(6-Ethyl-2-phenyl-quinoline-4-carbonyl)-amino]-benzoic acid ethyl ester
649578-86-9 [RN]
AC1LWWCM
AGN-PC-0K8QVL
AKOS003319365
ETHYL 4-(6-ETHYL-2-PHENYLQUINOLINE-4-AMIDO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42212245 [DBID]
ZINC02079821 [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: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 127.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19588.87
    ACD/KOC (pH 5.5): 41030.63
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19694.54
    ACD/KOC (pH 7.4): 41251.97
    Polar Surface Area: 68 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 348.1±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.71  (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):  0.007772
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.343E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -14.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1125
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8373
 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  ): 20.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+003 
       Octanol/air (Koa) model:  9.38E+007 
   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 =  24.1017 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.325 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    :  4.205E+005
      Log Koc:  5.624 

 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 = 4.208 (BCF = 1.613e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.042E+012  hours   (3.351E+011 days)
    Half-Life from Model Lake : 8.773E+013  hours   (3.655E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.000123        10.7         1000       
   Water     2.38            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  53.4            8.1e+003     0          
     Persistence Time: 3.72e+003 hr

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