ChemSpider 2D Image | 4-[1-(4-Methoxyphenyl)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one | C23H30O2

4-[1-(4-Methoxyphenyl)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID297763

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-(4-methoxyphenyl)ethylidene]- [ACD/Index Name]
4-[1-(4-Methoxyphenyl)ethyliden]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[1-(4-Methoxyphenyl)ethylidene]-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[1-(4-Méthoxyphényl)éthylidène]-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)ethylidene]cyclohexa-2,5-dien-1-one
4-[1-(4-METHOXYPHENYL)ETHYLIDENE]-2,6-DITERT-BUTYL-CYCLOHEXA-2,5-DIEN-1-ONE
71711-99-4 [RN]

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

NSC348906 [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: 476.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 186.6±19.2 °C
Index of Refraction: 1.543
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25987.09
ACD/KOC (pH 5.5): 50311.67
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25987.09
ACD/KOC (pH 7.4): 50311.67
Polar Surface Area: 26 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 329.7±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.94E-006 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):  0.003023
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056394 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 :   4.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3573
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9463  (months      )
   Biowin4 (Primary Survey Model) :   3.1074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2116
 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):  0.000525 Pa (3.94E-006 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00571 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1086 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.355000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.047 Min
   Fraction sorbed to airborne particulates (phi): 0.242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.592E+004
      Log Koc:  4.819 

 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 = 4.164 (BCF = 1.458e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2218  hours   (92.43 days)
    Half-Life from Model Lake : 2.435E+004  hours   (1015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0037          0.361        1000       
   Water     1.46            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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