ChemSpider 2D Image | Ethyl [4-(6-chloro-4-phenyl-2-quinolinyl)phenoxy]acetate | C25H20ClNO3

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

  • Molecular FormulaC25H20ClNO3
  • Average mass417.884 Da
  • Monoisotopic mass417.113159 Da
  • ChemSpider ID1476466

More details:

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

[4-(6-Chloro-4-phényl-2-quinoléinyl)phénoxy]acétate d'éthyle [French] [ACD/IUPAC Name]
[4-(6-Chloro-4-phenyl-quinolin-2-yl)-phenoxy]-acetic acid ethyl ester
Acetic acid, 2-[4-(6-chloro-4-phenyl-2-quinolinyl)phenoxy]-, ethyl ester [ACD/Index Name]
Ethyl [4-(6-chloro-4-phenyl-2-quinolinyl)phenoxy]acetate [ACD/IUPAC Name]
ethyl [4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]acetate
Ethyl-[4-(6-chlor-4-phenyl-2-chinolinyl)phenoxy]acetat [German] [ACD/IUPAC Name]
333767-09-2 [RN]
ethyl 2-(4-(6-chloro-4-phenylquinolin-2-yl)phenoxy)acetate
ethyl 2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]acetate
MFCD01815885

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

BAS 00943096 [DBID]
ZINC02302926 [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: 562.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 118.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.32
    ACD/LogD (pH 5.5): 6.04
    ACD/BCF (pH 5.5): 22656.09
    ACD/KOC (pH 5.5): 44925.02
    ACD/LogD (pH 7.4): 6.06
    ACD/BCF (pH 7.4): 23872.36
    ACD/KOC (pH 7.4): 47336.76
    Polar Surface Area: 48 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 336.3±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-012  (Modified Grain method)
    Subcooled liquid VP: 6.88E-010 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):  0.007683
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-012  atm-m3/mole
   Group Method:   6.29E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -9.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1732  (months      )
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2663
 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):  9.17E-008 Pa (6.88E-010 mm Hg)
  Log Koa (Koawin est  ): 16.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.7 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4348 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.678 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 = 4.249 (BCF = 1.776e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+008  hours   (1.253E+007 days)
    Half-Life from Model Lake : 3.281E+009  hours   (1.367E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       0.0149          9.36         1000       
   Water     1.73            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

    Click to predict properties on the Chemicalize site


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