ChemSpider 2D Image | 2,6-Di-t-butyl-4-methylene-2,5-cyclohexadienone | C15H22O

2,6-Di-t-butyl-4-methylene-2,5-cyclohexadienone

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID96902

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-methylene- [ACD/Index Name]
2,6-di-t-Butyl-4-methylene-2,5-cyclohexadiene-1-one
2,6-Di-t-butyl-4-methylene-2,5-cyclohexadienone
2,6-Di-tert-butyl-4-methylenecyclohexa-2,5-dien-1-one
4-Methylen-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Methylene-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-Méthylène-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Ccyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-methylene-
2,5-Cyclohexadien-1-one,2,6-bis(1,1-dimethylethyl)-4-methylene-
2,6-bis(1,1-dimethylethyl)-4-methylene-2,5-cyclohexadien-1-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 306.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 125.4±13.7 °C
Index of Refraction: 1.491
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1239.23
ACD/KOC (pH 5.5): 5697.39
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1239.23
ACD/KOC (pH 7.4): 5697.39
Polar Surface Area: 17 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 236.7±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00301  (Modified Grain method)
    Subcooled liquid VP: 0.00826 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):  1.237
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0629 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 :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2826
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3428
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9958
 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):  1.1 Pa (0.00826 mm Hg)
  Log Koa (Koawin est  ): 7.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  8.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.84E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  0.000665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9027 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1302
      Log Koc:  3.115 

 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 = 3.315 (BCF = 2066)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.902  hours
    Half-Life from Model Lake :        221  hours   (9.209 days)

 Removal In Wastewater Treatment:
    Total removal:              83.56  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.18  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           3.05         1000       
   Water     8.31            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  29.7            8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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