ChemSpider 2D Image | 2,6-Di-tert-butyl-4-(tert-butylperoxy)-4-methylcyclohexa-2,5-dien-1-one | C19H32O3

2,6-Di-tert-butyl-4-(tert-butylperoxy)-4-methylcyclohexa-2,5-dien-1-one

  • Molecular FormulaC19H32O3
  • Average mass308.456 Da
  • Monoisotopic mass308.235138 Da
  • ChemSpider ID136905

More details:

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

2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-[(1,1-dimethylethyl)dioxy]-4-methyl- [ACD/Index Name]
2,6-Di-tert-butyl-4-(tert-butylperoxy)-4-methylcyclohexa-2,5-dien-1-one
4-Methyl-2,6-bis(2-methyl-2-propanyl)-4-[(2-methyl-2-propanyl)peroxy]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-propanyl)-4-[(2-methyl-2-propanyl)peroxy]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-Méthyl-2,6-bis(2-méthyl-2-propanyl)-4-[(2-méthyl-2-propanyl)peroxy]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
13154-57-9 [RN]
2,5-Cyclohexadien-1-one,2,6-bis(1,1-dimethylethyl)-4-[(1,1-dimethylethyl)dioxy]-4-methyl-
2,6-DI-TERT-BUTYL-4-METHYL-4-TERT-BUTYLPEROXY-2,5-CYCLOHEXADIENONE

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

CCRIS 3845 [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: 362.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 152.2±27.9 °C
Index of Refraction: 1.481
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12132.08
ACD/KOC (pH 5.5): 29165.51
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12132.08
ACD/KOC (pH 7.4): 29165.51
Polar Surface Area: 36 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 319.7±5.0 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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000357 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):  0.03488
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.992E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -3.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1282
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1992
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8355
 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):  0.0476 Pa (0.000357 mm Hg)
  Log Koa (Koawin est  ): 9.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3E-005 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00227 
       Mackay model           :  0.00502 
       Octanol/air (Koa) model:  0.0868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5028 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 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): 0.00364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.849E+004
      Log Koc:  4.455 

 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 = 4.256 (BCF = 1.804e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.77  hours   (3.157 days)
    Half-Life from Model Lake :      973.9  hours   (40.58 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0185          3.9          1000       
   Water     1.09            4.32e+003    1000       
   Soil      42.7            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 9.73e+003 hr

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