ChemSpider 2D Image | (4-Fluorophenyl)[(4R)-2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]methanone | C26H26FNO

(4-Fluorophenyl)[(4R)-2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]methanone

  • Molecular FormulaC26H26FNO
  • Average mass387.489 Da
  • Monoisotopic mass387.199829 Da
  • ChemSpider ID1369124

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4-Fluorophényl)[(4R)-2,2,4,6-tétraméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
(4-Fluorophenyl)[(4R)-2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl]methanone [ACD/IUPAC Name]
(4-Fluorphenyl)[(4R)-2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [(4R)-3,4-dihydro-2,2,4,6-tetramethyl-4-phenyl-1(2H)-quinolinyl](4-fluorophenyl)- [ACD/Index Name]

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

ZINC02060883 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 513.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.35
ACD/BCF (pH 5.5): 39581.19
ACD/KOC (pH 5.5): 67993.23
ACD/LogD (pH 7.4): 6.35
ACD/BCF (pH 7.4): 39581.19
ACD/KOC (pH 7.4): 67993.23
Polar Surface Area: 20 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 345.8±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-010  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  0.007754
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012804 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.577E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -6.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2219
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0004
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0577
 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):  7.77E-006 Pa (5.83E-008 mm Hg)
  Log Koa (Koawin est  ): 13.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  6.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8331 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.574E+005
      Log Koc:  5.818 

 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 = 4.416 (BCF = 2.604e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.933E+005  hours   (1.222E+004 days)
    Half-Life from Model Lake : 3.199E+006  hours   (1.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0201          9.57         1000       
   Water     0.861           4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  51.2            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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