ChemSpider 2D Image | 5,5'-Bis(2-methyl-2-propanyl)-1,1'-bi(1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone | C20H22O4

5,5'-Bis(2-methyl-2-propanyl)-1,1'-bi(1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID24699

More details:

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

[Bi-1,4-cyclohexadien-1-yl]-3,3',6,6'-tetrone, 5,5'-bis(1,1-dimethylethyl)- [ACD/Index Name]
5,5'-Bis(2-methyl-2-propanyl)-1,1'-bi(1,4-cyclohexadien-1-yl)-3,3',6,6'-tetron [German] [ACD/IUPAC Name]
5,5'-Bis(2-methyl-2-propanyl)-1,1'-bi(1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone [ACD/IUPAC Name]
5,5'-Bis(2-méthyl-2-propanyl)-1,1'-bi(1,4-cyclohexadién-1-yl)-3,3',6,6'-tétrone [French] [ACD/IUPAC Name]
(Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 5,5'-bis(1,1-dimethylethyl)-
(Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 5,5'-di-tert-butyl-
14160-38-4 [RN]
3,3'-Di-tert-butyl-[1,1'-bi(cyclohexane)]-3,3',6,6'-tetraene-2,2',5,5'-tetraone
3,3'-Di-tert-butylbiphenyldiquinone-(2,5,2',5')
3,3'-Di-tert-butyl-biphenyldiquinone-(2,5,2',5')
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2566316 [DBID]
CCRIS 1265 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 164.3±13.5 °C
Index of Refraction: 1.570
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.70
ACD/KOC (pH 5.5): 2823.35
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.70
ACD/KOC (pH 7.4): 2823.35
Polar Surface Area: 68 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 270.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  2.793
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6039 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9637  (months      )
   Biowin4 (Primary Survey Model) :   2.9811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3745
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1715
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 17.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  1.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1958 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7601
      Log Koc:  3.881 

 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 = 2.445 (BCF = 278.3)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+012  hours   (1.078E+011 days)
    Half-Life from Model Lake : 2.821E+013  hours   (1.176E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.91e-009       6.93         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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