ChemSpider 2D Image | Dibenzoylmethane | C15H12O2

Dibenzoylmethane

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID8126

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

1,3-Diphenyl-1,3-propandion [German] [ACD/IUPAC Name]
1,3-Diphenyl-1,3-propanedione [ACD/IUPAC Name]
1,3-Diphényl-1,3-propanedione [French] [ACD/IUPAC Name]
1,3-diphenylpropane-1,3-dione
1,3-Propanedione, 1,3-diphenyl- [ACD/Index Name]
Dibenzoylmethane [Wiki]
phenacyl phenyl ketone
[120-46-7]
1, 3-Propanedione, 1,3-diphenyl-
1,3-DIPHENYL-1,3-PROPANDIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-19022 [DBID]
AI3-30960 [DBID]
AIDS017990 [DBID]
AIDS-017990 [DBID]
AIDS026852 [DBID]
AIDS-026852 [DBID]
BRN 0514910 [DBID]
BRN 1101972 [DBID]
Caswell No. 447 [DBID]
D01647 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 357.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 146.9±20.2 °C
Index of Refraction: 1.584
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.59
ACD/KOC (pH 5.5): 1266.18
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.50
ACD/KOC (pH 7.4): 1232.01
Polar Surface Area: 34 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 196.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-005  (Modified Grain method)
    MP  (exp database):  70.5 deg C
    Subcooled liquid VP: 0.000126 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):  232.6
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9106
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.3428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4396
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0803 E-12 cm3/molecule-sec
      Half-Life =     2.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.6
      Log Koc:  2.526 

 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 = 0.396 (BCF = 2.491)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.693E+005  hours   (2.789E+004 days)
    Half-Life from Model Lake : 7.302E+006  hours   (3.042E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.0108          62.9         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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