ChemSpider 2D Image | 2-{(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(pentyloxy)phenyl]methyl}-5,5-dimethyl-1,3-cyclohexanedione | C28H38O5

2-{(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(pentyloxy)phenyl]methyl}-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID2121579

More details:

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

1,3-Cyclohexanedione, 2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(pentyloxy)phenyl]methyl]-5,5-dimethyl- [ACD/Index Name]
2-{(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(pentyloxy)phenyl]methyl}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-{(2-Hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)[4-(pentyloxy)phenyl]methyl}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{(2-Hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)[4-(pentyloxy)phényl]méthyl}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 606.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 195.4±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 676.03
ACD/KOC (pH 5.5): 1675.30
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 8.12
Polar Surface Area: 81 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 407.1±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-016  (Modified Grain method)
    Subcooled liquid VP: 2.77E-013 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):  0.005815
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.775E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.0783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0282  (months      )
   Biowin4 (Primary Survey Model) :   3.2254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2126
 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):  3.69E-011 Pa (2.77E-013 mm Hg)
  Log Koa (Koawin est  ): 20.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+004 
       Octanol/air (Koa) model:  6.76E+007 
   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 = 152.0862 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  1.494E+004
      Log Koc:  4.174 

 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 = 4.150 (BCF = 1.414e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.053E+012  hours   (2.939E+011 days)
    Half-Life from Model Lake : 7.694E+013  hours   (3.206E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.002           1.16         1000       
   Water     1.9             1.44e+003    1000       
   Soil      44.6            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 5.35e+003 hr

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