ChemSpider 2D Image | m-Dibenzoylbenzene | C20H14O2

m-Dibenzoylbenzene

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID69801

More details:






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

1,3-DIBENZOYLBENZENE
1,3-Phenylenbis(phenylmethanon) [German] [ACD/IUPAC Name]
1,3-Phenylenebis(phenylmethanone) [ACD/IUPAC Name]
1,3-Phénylènebis(phénylméthanone) [French] [ACD/IUPAC Name]
223-210-6 [EINECS]
3770-82-9 [RN]
m-Dibenzoylbenzene
Methanone, 1,1'-(1,3-phenylene)bis[1-phenyl- [ACD/Index Name]
Methanone, 1,3-phenylenebis[phenyl-
MFCD00014086 [MDL number]
More...

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

392057_ALDRICH [DBID]
AIDS069017 [DBID]
AIDS-069017 [DBID]
NCI60_010378 [DBID]
NSC 43091 [DBID]
NSC43091 [DBID]
NSC631642 [DBID]
ZINC01675861 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 173.8±21.0 °C
Index of Refraction: 1.616
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 479.10
ACD/KOC (pH 5.5): 2885.69
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 479.10
ACD/KOC (pH 7.4): 2885.69
Polar Surface Area: 34 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 245.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-006 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):  3.127
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.8368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2108
   Biowin6 (MITI Non-Linear Model):   0.0838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8474
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1752 E-12 cm3/molecule-sec
      Half-Life =     2.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7016
      Log Koc:  3.846 

 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 = 1.772 (BCF = 59.15)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+006  hours   (5.897E+004 days)
    Half-Life from Model Lake : 1.544E+007  hours   (6.433E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.00706         49.6         1000       
   Water     10.5            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.97            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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