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Search term: MF = 'C_{26}H_{24}FNO_{2}'
ChemSpider 2D Image | 10-(4-Fluorophenyl)-9-(4-methylphenyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione | C26H24FNO2

10-(4-Fluorophenyl)-9-(4-methylphenyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione

  • Molecular FormulaC26H24FNO2
  • Average mass401.473 Da
  • Monoisotopic mass401.179108 Da
  • ChemSpider ID13128715

More details:

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

1,8(2H,5H)-Acridinedione, 10-(4-fluorophenyl)-3,4,6,7,9,10-hexahydro-9-(4-methylphenyl)- [ACD/Index Name]
10-(4-Fluorophenyl)-9-(4-methylphenyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [ACD/IUPAC Name]
10-(4-Fluorophényl)-9-(4-méthylphényl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione [French] [ACD/IUPAC Name]
10-(4-Fluorphenyl)-9-(4-methylphenyl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridindion [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.3±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1754.25
ACD/KOC (pH 5.5): 7306.64
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1754.25
ACD/KOC (pH 7.4): 7306.64
Polar Surface Area: 37 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 312.8±5.0 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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  0.05481
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -9.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3358
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0984
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9592
 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-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 15.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1742 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.833E+004
      Log Koc:  4.835 

 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 = 3.572 (BCF = 3732)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.491E+008  hours   (1.455E+007 days)
    Half-Life from Model Lake : 3.809E+009  hours   (1.587E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.000789        0.91         1000       
   Water     1.98            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30              3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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