ChemSpider 2D Image | MFCD00806896 | C22H18O2

MFCD00806896

  • Molecular FormulaC22H18O2
  • Average mass314.377 Da
  • Monoisotopic mass314.130676 Da
  • ChemSpider ID2895620

More details:

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

(4,6-Dimethyl-1,3-phenylen)bis(phenylmethanon) [German] [ACD/IUPAC Name]
(4,6-Dimethyl-1,3-phenylene)bis(phenylmethanone) [ACD/IUPAC Name]
(4,6-Diméthyl-1,3-phénylène)bis(phénylméthanone) [French] [ACD/IUPAC Name]
Methanone, 1,1'-(4,6-dimethyl-1,3-phenylene)bis[1-phenyl- [ACD/Index Name]
MFCD00806896
(4,6-dimethylbenzene-1,3-diyl)bis(phenylmethanone)
(5-Benzoyl-2,4-dimethyl-phenyl)-phenyl-methanone
2,4-dimethyl-5-(phenylcarbonyl)phenyl phenyl ketone
57878-28-1 [RN]
METHANONE, (4,6-DIMETHYL-1,3-PHENYLENE)BIS[PHENYL-
More...

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

A1216/0056037 [DBID]
ChemDiv3_000666 [DBID]
EU-0001198 [DBID]
ZINC03108345 [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: 472.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 175.6±22.4 °C
Index of Refraction: 1.602
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3415.35
ACD/KOC (pH 5.5): 11771.37
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3415.35
ACD/KOC (pH 7.4): 11771.37
Polar Surface Area: 34 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 278.2±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 5.99E-007 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):  0.2493
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -7.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9771
   Biowin2 (Non-Linear Model)     :   0.9161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2224  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4000
 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):  7.99E-005 Pa (5.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  1.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8697 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.918E+004
      Log Koc:  4.283 

 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 = 2.615 (BCF = 411.9)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+006  hours   (5.071E+004 days)
    Half-Life from Model Lake : 1.328E+007  hours   (5.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0116          17.3         1000       
   Water     6.06            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  31.9            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

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