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

4-[Bis(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 ID2209576

More details:






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

2-Cyclohexen-1-one, 2,2'-[[4-(benzoyloxy)phenyl]methylene]bis[3-hydroxy-5,5-dimethyl- [ACD/Index Name]
4-[Bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl benzoate [ACD/IUPAC Name]
4-[Bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-[bis(2-hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)méthyl]phényle [French] [ACD/IUPAC Name]
[4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenyl] benzoate
4-(bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl)phenyl benzoate
4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]phenyl benzoate
690990-61-5 [RN]
Benzoic acid 4-[bis-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl]-phenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 211.7±25.0 °C
Index of Refraction: 1.611
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 61.33
ACD/KOC (pH 5.5): 214.07
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 390.3±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-019  (Modified Grain method)
    Subcooled liquid VP: 2.49E-016 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):  0.01094
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029291 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 :   9.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8351
   Biowin2 (Non-Linear Model)     :   0.6010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0576  (months      )
   Biowin4 (Primary Survey Model) :   3.2157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.0918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6992
 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):  3.32E-014 Pa (2.49E-016 mm Hg)
  Log Koa (Koawin est  ): 19.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+007 
       Octanol/air (Koa) model:  3.27E+006 
   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 = 210.0853 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  372.8
      Log Koc:  2.571 

 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 = 3.708 (BCF = 5107)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+012  hours   (5.599E+010 days)
    Half-Life from Model Lake : 1.466E+013  hours   (6.109E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00882         0.632        1000       
   Water     4.16            1.44e+003    1000       
   Soil      42.7            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 3.32e+003 hr




                    

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