ChemSpider 2D Image | 6-(2,5-Dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo(4.2.1)nona-2,4-dien-7-yl)-4-methyl-4-hexen-2-one | C27H36O5

6-(2,5-Dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo(4.2.1)nona-2,4-dien-7-yl)-4-methyl-4-hexen-2-one

  • Molecular FormulaC27H36O5
  • Average mass440.572 Da
  • Monoisotopic mass440.256287 Da
  • ChemSpider ID8653838

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl)-4-methyl-4-hexen-2-on [German] [ACD/IUPAC Name]
(4E)-6-(2,5-Dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl)-4-methyl-4-hexen-2-one [ACD/IUPAC Name]
(4E)-6-(2,5-Dihydroxy-3-méthylphényl)-1-(2,4-dihydroxy-6,7,9,9-tétraméthylbicyclo[4.2.1]nona-2,4-dién-7-yl)-4-méthyl-4-hexén-2-one [French] [ACD/IUPAC Name]
4-Hexen-2-one, 6-(2,5-dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo(4.2.1)nona-2,4-dien-7-yl)-4-methyl-
4-Hexen-2-one, 6-(2,5-dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo[4.2.1]nona-2,4-dien-7-yl)-4-methyl-, (4E)- [ACD/Index Name]
6-(2,5-Dihydroxy-3-methylphenyl)-1-(2,4-dihydroxy-6,7,9,9-tetramethylbicyclo(4.2.1)nona-2,4-dien-7-yl)-4-methyl-4-hexen-2-one
mediterraneol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 364.7±28.0 °C
Index of Refraction: 1.590
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 787.85
ACD/KOC (pH 5.5): 4119.78
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 786.87
ACD/KOC (pH 7.4): 4114.64
Polar Surface Area: 98 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 373.3±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-017  (Modified Grain method)
    Subcooled liquid VP: 1.68E-014 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):  0.01895
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -14.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8497  (months      )
   Biowin4 (Primary Survey Model) :   2.9308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4630
 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):  2.24E-012 Pa (1.68E-014 mm Hg)
  Log Koa (Koawin est  ): 21.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+006 
       Octanol/air (Koa) model:  2.87E+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 = 502.5132 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.325 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.264999 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.191 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.42E+004
      Log Koc:  4.152 

 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 = 4.291 (BCF = 1.953e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+013  hours   (8.102E+011 days)
    Half-Life from Model Lake : 2.121E+014  hours   (8.839E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00245         0.269        1000       
   Water     1.92            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.51e+003 hr

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