ChemSpider 2D Image | 2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinone | C14H20O4

2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinone

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID795728

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2,5-bis(1,1-dimethylethyl)-3,6-dihydroxy- [ACD/Index Name]
2,5-Dihydroxy-3,6-bis(2-methyl-2-propanyl)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Dihydroxy-3,6-bis(2-methyl-2-propanyl)-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Dihydroxy-3,6-bis(2-méthyl-2-propanyl)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Di-tert-butyl-3,6-dihydroxy-1,4-benzoquinone
105961-85-1 [RN]
2,5-Di-tert-butyl-3,6-dihydroxy-[1,4]benzoquinone
2,5-ditert-butyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
2,5-di-tert-butyl-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 363.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±6.0 kJ/mol
    Flash Point: 187.8±24.4 °C
    Index of Refraction: 1.566
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): -0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 204.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-008 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):  113.3
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -2.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.0635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.4580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8281
 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):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 5.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  1.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  9.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2337 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.380 (BCF = 23.99)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.67  hours   (1.611 days)
    Half-Life from Model Lake :      555.1  hours   (23.13 days)

 Removal In Wastewater Treatment:
    Total removal:               5.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.67  percent
    Total to Air:                1.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.294           8.15         1000       
   Water     17.4            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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