ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 2-(4-ethoxyphenyl)-4-quinolinecarboxylate | C24H25NO4

3,3-Dimethyl-2-oxobutyl 2-(4-ethoxyphenyl)-4-quinolinecarboxylate

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID1022565

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

2-(4-Éthoxyphényl)-4-quinoléinecarboxylate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl 2-(4-ethoxyphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-2-(4-ethoxyphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-ethoxyphenyl)-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index Name]
(3,3-dimethyl-2-oxobutyl) 2-(4-ethoxyphenyl)quinoline-4-carboxylate
2-(4-Ethoxy-phenyl)-quinoline-4-carboxylic acid 3,3-dimethyl-2-oxo-butyl ester
3,3-dimethyl-2-oxobutyl 2-(4-ethoxyphenyl)quinoline-4-carboxylate
516467-61-1 [RN]
AC1LO4AS
AGN-PC-0K23OV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41944998 [DBID]
ZINC00987254 [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: 566.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.6±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3588.92
    ACD/KOC (pH 5.5): 12194.41
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3591.13
    ACD/KOC (pH 7.4): 12201.92
    Polar Surface Area: 65 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 340.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.15
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.324E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.8322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1816  (months      )
   Biowin4 (Primary Survey Model) :   3.4134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.1472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6653
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 16.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  2.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7408 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.627 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    :  5.709E+004
      Log Koc:  4.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.234 (BCF = 1712)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.887E+009  hours   (1.62E+008 days)
    Half-Life from Model Lake : 4.241E+010  hours   (1.767E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000125        9.25         1000       
   Water     5.71            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


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