ChemSpider 2D Image | MFCD00225267 | C22H24O2

MFCD00225267

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID3605951

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

18800-99-2 [RN]
2,6-Bis(1,1-dimethylethyl)-9,10-anthracenedione
2,6-Bis(2-methyl-2-propanyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
2,6-Bis(2-methyl-2-propanyl)-9,10-anthraquinone [ACD/IUPAC Name]
2,6-Bis(2-méthyl-2-propanyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
2,6-Di-tert-butyl-9,10-anthraquinone
2,6-DI-TERT-BUTYL-ANTHRAQUINONE
9,10-Anthracenedione, 2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
MFCD00225267
2,6-bis(tert-butyl)anthracene-9,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04567032 [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: 459.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 170.9±25.7 °C
    Index of Refraction: 1.566
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52385.73
    ACD/KOC (pH 5.5): 83098.71
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52385.73
    ACD/KOC (pH 7.4): 83098.71
    Polar Surface Area: 34 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 292.4±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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.0005514
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00067149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2408
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0219  (months      )
   Biowin4 (Primary Survey Model) :   3.0341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6662
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  4.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3049 E-12 cm3/molecule-sec
      Half-Life =     2.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9459
      Log Koc:  3.976 

 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 = 3.746 (BCF = 5574)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.944E+004  hours   (2060 days)
    Half-Life from Model Lake : 5.395E+005  hours   (2.248E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0574          59.6         1000       
   Water     1.3             1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 5.82e+003 hr

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