ChemSpider 2D Image | Ethanedione, 1,2-bis(2-methylphenyl)- | C16H14O2

Ethanedione, 1,2-bis(2-methylphenyl)-

  • Molecular FormulaC16H14O2
  • Average mass238.281 Da
  • Monoisotopic mass238.099380 Da
  • ChemSpider ID239375

More details:

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

1,2-Bis(2-methylphenyl)-1,2-ethandion [German] [ACD/IUPAC Name]
1,2-Bis(2-methylphenyl)-1,2-ethanedione [ACD/IUPAC Name]
1,2-Bis(2-méthylphényl)-1,2-éthanedione [French] [ACD/IUPAC Name]
1,2-Ethanedione, 1,2-bis(2-methylphenyl)- [ACD/Index Name]
Ethanedione, 1,2-bis(2-methylphenyl)-
1,2-bis(2-methylphenyl)ethane-1,2-dione
2048-07-9 [RN]
AC1L6RB9
AC1Q5FG1
AGN-PC-0JO3H1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC116294 [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: 396.6±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 167.1±10.5 °C
    Index of Refraction: 1.580
    Molar Refractivity: 70.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 588.47
    ACD/KOC (pH 5.5): 3343.28
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 588.47
    ACD/KOC (pH 7.4): 3343.28
    Polar Surface Area: 34 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 212.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-006  (Modified Grain method)
    Subcooled liquid VP: 6.7E-005 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):  2.923
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -6.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7434
   Biowin2 (Non-Linear Model)     :   0.6855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1519
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.00893 Pa (6.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5525 E-12 cm3/molecule-sec
      Half-Life =     1.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  632.5
      Log Koc:  2.801 

 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 = 2.882 (BCF = 761.6)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.595E+004  hours   (3998 days)
    Half-Life from Model Lake : 1.047E+006  hours   (4.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0578          26.9         1000       
   Water     9.93            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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