ChemSpider 2D Image | 4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl benzoate | C30H32O6

4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl benzoate

  • Molecular FormulaC30H32O6
  • Average mass488.572 Da
  • Monoisotopic mass488.219879 Da
  • ChemSpider ID2349808

More details:






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

1,3-Cyclohexanedione, 2-[[4-(benzoyloxy)phenyl](2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-5,5-dimethyl- [ACD/Index Name]
4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl benzoate [ACD/IUPAC Name]
4-[(4,4-Dimethyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-[(4,4-diméthyl-2,6-dioxocyclohexyl)(2-hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)méthyl]phényle [French] [ACD/IUPAC Name]

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

BAS 00165471 [DBID]
CBDivE_008964 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 214.3±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 134.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 111.07
ACD/KOC (pH 5.5): 404.30
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.02
Polar Surface Area: 98 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 400.5±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-018  (Modified Grain method)
    Subcooled liquid VP: 6.3E-015 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):  0.02494
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.511E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -16.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6832
   Biowin2 (Non-Linear Model)     :   0.2385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8751  (months      )
   Biowin4 (Primary Survey Model) :   3.0641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.0696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1844
 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):  8.4E-013 Pa (6.3E-015 mm Hg)
  Log Koa (Koawin est  ): 21.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+006 
       Octanol/air (Koa) model:  5.36E+008 
   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 = 117.6263 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.853E+004
      Log Koc:  4.268 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.650E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.275  days   
  Kb Half-Life at pH 7:     302.749  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.385 (BCF = 2429)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.651E+014  hours   (2.355E+013 days)
    Half-Life from Model Lake : 6.165E+015  hours   (2.569E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00203         1.38         1000       
   Water     5.01            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 3.79e+003 hr




                    

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