ChemSpider 2D Image | 9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C23H34O3

9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID541751

More details:

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

1H-Xanthene-1,8(2H)-dione, 9-hexyl-3,4,5,6,7,9-hexahydro-3,3,6,6-tetramethyl- [ACD/Index Name]
9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-Hexyl-3,3,6,6-tétraméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
9-hexyl-3,3,6,6-tetramethyl-2,3,4,5,6,7-hexahydroxanthene-1,8-dione
9-Hexyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
9-hexyl-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
MFCD00604298
Octahydroxanthen-1,9-dione, 3,3,7,7,-tetramethyl-10-hexyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 206.6±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13799.43
ACD/KOC (pH 5.5): 31981.62
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13799.43
ACD/KOC (pH 7.4): 31981.62
Polar Surface Area: 43 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 337.2±5.0 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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  0.01311
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -5.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0163
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2273  (months      )
   Biowin4 (Primary Survey Model) :   3.2385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3582
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8997
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0445 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2067
      Log Koc:  3.315 

 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 = 4.370 (BCF = 2.344e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+004  hours   (579.7 days)
    Half-Life from Model Lake : 1.519E+005  hours   (6330 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00766         0.733        1000       
   Water     1.86            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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