ChemSpider 2D Image | 1,10-Diphenyl-2,9-decanedione | C22H26O2

1,10-Diphenyl-2,9-decanedione

  • Molecular FormulaC22H26O2
  • Average mass322.441 Da
  • Monoisotopic mass322.193268 Da
  • ChemSpider ID2697067

More details:

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

1,10-Diphenyl-2,9-decandion [German] [ACD/IUPAC Name]
1,10-Diphenyl-2,9-decanedione [ACD/IUPAC Name]
1,10-Diphényl-2,9-décanedione [French] [ACD/IUPAC Name]
1,10-Diphenyldecane-2,9-dione
2,9-Decanedione, 1,10-diphenyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 484.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 179.6±22.4 °C
Index of Refraction: 1.543
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 677.97
ACD/KOC (pH 5.5): 3699.82
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 677.97
ACD/KOC (pH 7.4): 3699.82
Polar Surface Area: 34 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 309.2±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  1.136
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5533
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6013 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.338E+004
      Log Koc:  4.369 

 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 = 2.818 (BCF = 657.4)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+006  hours   (4.889E+004 days)
    Half-Life from Model Lake :  1.28E+007  hours   (5.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0102          10.4         1000       
   Water     9.96            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.76            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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