ChemSpider 2D Image | 3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione | C19H26O3

3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID646252

More details:

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

1H-Xanthene-1,8(2H)-dione, 3,4,5,6,7,9-hexahydro-3,3,6,6,9,9-hexamethyl- [ACD/Index Name]
3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
3,3,6,6,9,9-Hexaméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
3,3,6,6,9,9-Hexamethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
3,3,6,6,9,9-hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
33777-60-5 [RN]

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

BAS 00288038 [DBID]
ChemDiv1_000109 [DBID]
MLS000557627 [DBID]
SMR000174264 [DBID]
ZINC00174924 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 419.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 182.6±28.8 °C
    Index of Refraction: 1.535
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 387.07
    ACD/KOC (pH 5.5): 2477.09
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 387.07
    ACD/KOC (pH 7.4): 2477.09
    Polar Surface Area: 43 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 39.5±5.0 dyne/cm
    Molar Volume: 272.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-005 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):  1.451
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0768 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 :   2.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2819
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8409  (months      )
   Biowin4 (Primary Survey Model) :   2.8969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3336
   Biowin6 (MITI Non-Linear Model):   0.0843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1651
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.00889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0246 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  139.1
      Log Koc:  2.143 

 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 = 2.828 (BCF = 673.6)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.962E+004  hours   (1651 days)
    Half-Life from Model Lake : 4.324E+005  hours   (1.801E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0232          1.14         1000       
   Water     10.7            1.44e+003    1000       
   Soil      76.6            2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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