ChemSpider 2D Image | 4-(4-Chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-butanone | C21H23ClFNO2

4-(4-Chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-butanone

  • Molecular FormulaC21H23ClFNO2
  • Average mass375.864 Da
  • Monoisotopic mass375.140137 Da
  • ChemSpider ID3418116

More details:

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

1-Butanone, 4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-3,4-dihydro-2-methyl-1(2H)-quinolinyl)- [ACD/Index Name]
4-(4-Chlor-2-methylphenoxy)-1-(6-fluor-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-1-butanon [German] [ACD/IUPAC Name]
4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)butan-1-one
4-(4-Chloro-2-méthylphénoxy)-1-(6-fluoro-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-1-butanone [French] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-1-butanone [ACD/IUPAC Name]
4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl(1,2,3,4-tetrahydroquinolyl))butan-1-one
4-(4-Chloro-2-methyl-phenoxy)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-butan-1-one
4-(4-chloro-2-methylphenoxy)-1-(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)butan-1-one
MFCD01354548

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.5±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8628.25
    ACD/KOC (pH 5.5): 22851.61
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8628.75
    ACD/KOC (pH 7.4): 22852.91
    Polar Surface Area: 30 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 312.4±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-007 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):  0.04055
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.610E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -7.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0276
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4930  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1044
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  5.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0697 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.745E+004
      Log Koc:  4.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.832 (BCF = 6797)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+006  hours   (5.994E+004 days)
    Half-Life from Model Lake : 1.569E+007  hours   (6.539E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.00378         5.57         1000       
   Water     1.39            4.32e+003    1000       
   Soil      60.8            8.64e+003    1000       
   Sediment  37.8            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

    Click to predict properties on the Chemicalize site


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