ChemSpider 2D Image | Ethyl [4-(6-methyl-4-phenyl-2-quinolinyl)phenoxy]acetate | C26H23NO3

Ethyl [4-(6-methyl-4-phenyl-2-quinolinyl)phenoxy]acetate

  • Molecular FormulaC26H23NO3
  • Average mass397.466 Da
  • Monoisotopic mass397.167786 Da
  • ChemSpider ID1476987

More details:

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

[4-(6-Méthyl-4-phényl-2-quinoléinyl)phénoxy]acétate d'éthyle [French] [ACD/IUPAC Name]
[4-(6-Methyl-4-phenyl-quinolin-2-yl)-phenoxy]-acetic acid ethyl ester
Acetic acid, 2-[4-(6-methyl-4-phenyl-2-quinolinyl)phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl [4-(6-methyl-4-phenyl-2-quinolinyl)phenoxy]acetate [ACD/IUPAC Name]
Ethyl [4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetate
Ethyl-[4-(6-methyl-4-phenyl-2-chinolinyl)phenoxy]acetat [German] [ACD/IUPAC Name]
337483-29-1 [RN]
ethyl 2-(4-(6-methyl-4-phenylquinolin-2-yl)phenoxy)acetate
ethyl 2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetate
MFCD02046161

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

AG-690/13704053 [DBID]
BAS 01289742 [DBID]
ZINC02304110 [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: 552.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.8±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 11850.99
    ACD/KOC (pH 5.5): 26926.81
    ACD/LogD (pH 7.4): 5.79
    ACD/BCF (pH 7.4): 14750.15
    ACD/KOC (pH 7.4): 33514.02
    Polar Surface Area: 48 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 340.6±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  0.01246
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-012  atm-m3/mole
   Group Method:   7.92E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -9.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0472
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3161
   Biowin6 (MITI Non-Linear Model):   0.0807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2358
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0679 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.839E+006
      Log Koc:  6.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.174 (BCF = 1.494e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+008  hours   (8.202E+006 days)
    Half-Life from Model Lake : 2.147E+009  hours   (8.947E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.0205          5.34         1000       
   Water     2.58            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

    Click to predict properties on the Chemicalize site


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