ChemSpider 2D Image | 3,5-DI-TERT-BUTYL-O-BENZOQUINONE | C14H20O2

3,5-DI-TERT-BUTYL-O-BENZOQUINONE

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID69366

More details:

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

222-189-0 [EINECS]
3,5-Bis(2-methyl-2-propanyl)-1,2-benzochinon [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)-1,2-benzoquinone [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)-1,2-benzoquinone [French] [ACD/IUPAC Name]
3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)- [ACD/Index Name]
3,5-Di-tert-butyl-1,2-benzoquinone
3,5-di-tert-butylbenzo-1,2-quinone
3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione
3,5-DI-TERT-BUTYL-O-BENZOQUINONE
3383-21-9 [RN]
More...

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

157457_ALDRICH [DBID]
34625_FLUKA [DBID]
AH-188/25003063 [DBID]
MLS000699499 [DBID]
NSC 149061 [DBID]
NSC149061 [DBID]
SMR000226412 [DBID]
ZINC01734421 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 302.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.6±6.0 °C
Index of Refraction: 1.504
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.33
ACD/KOC (pH 5.5): 1192.12
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.33
ACD/KOC (pH 7.4): 1192.12
Polar Surface Area: 34 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 214.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000411  (Modified Grain method)
    Subcooled liquid VP: 0.00177 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):  5.095
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -4.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2748
   Biowin2 (Non-Linear Model)     :   0.0275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2230  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2068
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4569
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 9.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  0.000491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.0378 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8537 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.907 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.7
      Log Koc:  1.962 

 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 = 2.751 (BCF = 564.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2357  hours   (98.19 days)
    Half-Life from Model Lake : 2.583E+004  hours   (1076 days)

 Removal In Wastewater Treatment:
    Total removal:              54.98  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.45  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           6.35         1000       
   Water     14.9            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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