ChemSpider 2D Image | 1-[2-Hydroxy-6-methyl-2-(2-methyl-2-butanyl)-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl-1-butanone | C30H40O2

1-[2-Hydroxy-6-methyl-2-(2-methyl-2-butanyl)-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl-1-butanone

  • Molecular FormulaC30H40O2
  • Average mass432.637 Da
  • Monoisotopic mass432.302826 Da
  • ChemSpider ID2126104

More details:

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

1-[2-Hydroxy-6-methyl-2-(2-methyl-2-butanyl)-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl-1-butanon [German] [ACD/IUPAC Name]
1-[2-Hydroxy-6-methyl-2-(2-methyl-2-butanyl)-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl-1-butanone [ACD/IUPAC Name]
1-[2-Hydroxy-6-méthyl-2-(2-méthyl-2-butanyl)-4,6-diphényl-3-cyclohexén-1-yl]-2,2-diméthyl-1-butanone [French] [ACD/IUPAC Name]
1-[2-hydroxy-6-methyl-2-(2-methylbutan-2-yl)-4,6-diphenylcyclohex-3-en-1-yl]-2,2-dimethylbutan-1-one
1-Butanone, 1-[2-(1,1-dimethylpropyl)-2-hydroxy-6-methyl-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl- [ACD/Index Name]
1-[2-(1,1-dimethylpropyl)-2-hydroxy-6-methyl-4,6-diphenyl-3-cyclohexen-1-yl]-2,2-dimethyl-1-butanone
80651-46-3 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 226.8±22.7 °C
Index of Refraction: 1.545
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 240270.05
ACD/KOC (pH 5.5): 247217.81
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 240270.05
ACD/KOC (pH 7.4): 247217.81
Polar Surface Area: 37 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 420.0±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) =  8.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.87E-010 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):  0.0005129
       log Kow used: 8.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.29  (KowWin est)
  Log Kaw used:  -8.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0689
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4161  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5973  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0355
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0698
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 16.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  6.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8070 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.21E+005
      Log Koc:  5.793 

 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 = 3.038 (BCF = 1092)
       log Kow used: 8.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.842E+006  hours   (2.851E+005 days)
    Half-Life from Model Lake : 7.464E+007  hours   (3.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00456         1.09         1000       
   Water     0.746           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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