ChemSpider 2D Image | 4-Biphenylyl(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C23H20FNO

4-Biphenylyl(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC23H20FNO
  • Average mass345.409 Da
  • Monoisotopic mass345.152893 Da
  • ChemSpider ID3658735

More details:

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

4-Biphenylyl(6-fluor-2-methyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
4-Biphénylyl(6-fluoro-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
4-Biphenylyl(6-fluoro-2-methyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl(6-fluoro-3,4-dihydro-2-methyl-1(2H)-quinolinyl)- [ACD/Index Name]
6-fluoro-2-methyl(1,2,3,4-tetrahydroquinolyl) 4-phenylphenyl ketone
Biphenyl-4-yl-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
biphenyl-4-yl(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)methanone
MFCD03379840

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.6±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7290.39
ACD/KOC (pH 5.5): 20255.74
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7290.39
ACD/KOC (pH 7.4): 20255.74
Polar Surface Area: 20 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 293.8±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  0.1955
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8732
 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):  1.08E-005 Pa (8.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5005 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.721E+005
      Log Koc:  5.674 

 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 = 3.383 (BCF = 2416)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+005  hours   (1.698E+004 days)
    Half-Life from Model Lake : 4.446E+006  hours   (1.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0419          2.07         1000       
   Water     8.33            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  35.9            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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