ChemSpider 2D Image | 3,3',5,5'-Tetra-tert-Butyl-4,4'-Diphenoquinone | C28H40O2

3,3',5,5'-Tetra-tert-Butyl-4,4'-Diphenoquinone

  • Molecular FormulaC28H40O2
  • Average mass408.616 Da
  • Monoisotopic mass408.302826 Da
  • ChemSpider ID195835

More details:

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

[Bi-2,5-cyclohexadien-1-ylidene]-4,4'-dione, 3,3',5,5'-tetra-tert-butyl-
2,5-Cyclohexadien-1-one, 4-[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
219-527-4 [EINECS]
2455-14-3 [RN]
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-1,1'-bi(2,5-cyclohexadien-1-yliden)-4,4'-dion [German] [ACD/IUPAC Name]
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione [ACD/IUPAC Name]
3,3',5,5'-Tétrakis(2-méthyl-2-propanyl)-1,1'-bi(2,5-cyclohexadién-1-ylidène)-4,4'-dione [French] [ACD/IUPAC Name]
3,3',5,5'-Tetra-tert-butyl-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione
3,3',5,5'-Tetra-tert-Butyl-4,4'-Diphenoquinone
4-[3,5-Bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]-2,6-bis(1,1-dimethylethyl)-2,5-cyclohexadien-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4M92Z38Q9A [DBID]
AE-848/00213056 [DBID]
NSC 14478 [DBID]
NSC 652596 [DBID]
NSC14478 [DBID]
UNII:4M92Z38Q9A [DBID]
UNII-4M92Z38Q9A [DBID]
ZINC08386503 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 492.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 182.4±25.7 °C
Index of Refraction: 1.536
Molar Refractivity: 124.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101564.52
ACD/KOC (pH 5.5): 133476.50
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101564.52
ACD/KOC (pH 7.4): 133476.50
Polar Surface Area: 34 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 399.0±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-009  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  4.049e-005
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018645 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1691
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4027  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6000  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0321
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5336
 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):  7.83E-005 Pa (5.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  39.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6357 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.335000 E-17 cm3/molecule-sec
      Half-Life =     0.858 Days (at 7E11 mol/cm3)
      Half-Life =     20.602 Hrs
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476E+005
      Log Koc:  5.169 

 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 = 1.847 (BCF = 70.26)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5333  hours   (222.2 days)
    Half-Life from Model Lake : 5.835E+004  hours   (2431 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00726         1.78         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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