ChemSpider 2D Image | Benzene-1,3,5-triyltris[(4-fluorophenyl)methanone] | C27H15F3O3

Benzene-1,3,5-triyltris[(4-fluorophenyl)methanone]

  • Molecular FormulaC27H15F3O3
  • Average mass444.401 Da
  • Monoisotopic mass444.097321 Da
  • ChemSpider ID2550624

More details:

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

Benzene-1,3,5-triyltris[(4-fluorophenyl)methanone] [ACD/IUPAC Name]
Benzène-1,3,5-triyltris[(4-fluorophényl)méthanone] [French] [ACD/IUPAC Name]
Benzol-1,3,5-triyltris[(4-fluorphenyl)methanon] [German] [ACD/IUPAC Name]
Methanone, 1,1',1''-benzene-1,3,5-triyltris[1-(4-fluorophenyl)- [ACD/Index Name]
(3,5-BIS(4-FLUOROBENZOYL)PHENYL)(4-FLUOROPHENYL)METHANONE
[3,5-bis(4-fluorobenzoyl)phenyl](4-fluorophenyl)methanone
1,3,5-tris(4'-fluorobenzoyl)benzene
1,3,5-tris(4-fluorobenzoyl)benzene
267668-44-0 [RN]
METHANONE, 1,3,5-BENZENETRIYLTRIS[(4-FLUOROPHENYL)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.6±3.0 kJ/mol
    Flash Point: 220.0±25.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12419.61
    ACD/KOC (pH 5.5): 29658.61
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12419.61
    ACD/KOC (pH 7.4): 29658.61
    Polar Surface Area: 51 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 336.4±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-011  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  0.01087
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -10.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8735
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9288  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7710
 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):  5.08E-007 Pa (3.81E-009 mm Hg)
  Log Koa (Koawin est  ): 16.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91 
       Octanol/air (Koa) model:  1.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8255 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.434E+006
      Log Koc:  6.536 

 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 = 3.124 (BCF = 1329)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.078E+009  hours   (1.282E+008 days)
    Half-Life from Model Lake : 3.358E+010  hours   (1.399E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.000146        37.6         1000       
   Water     1.13            4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  39.1            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

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