ChemSpider 2D Image | 9-(4-Hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione | C25H30O6

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

  • Molecular FormulaC25H30O6
  • Average mass426.502 Da
  • Monoisotopic mass426.204254 Da
  • ChemSpider ID940330

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-9-(4-hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl- [ACD/Index Name]
9-(4-Hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-(4-Hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-(4-Hydroxy-3,5-diméthoxyphényl)-3,3,6,6-tétraméthyl-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
37797-16-3 [RN]
9-(4-hydroxy-3,5-dimethoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

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

BAS 00457687 [DBID]
BIM-0020678.P001 [DBID]
CBMicro_020747 [DBID]
ChemDiv1_001220 [DBID]
EU-0036093 [DBID]
UNM000000521601 [DBID]
ZINC00828737 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 196.2±23.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 114.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 259.48
    ACD/KOC (pH 5.5): 1860.42
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.16
    ACD/KOC (pH 7.4): 1850.94
    Polar Surface Area: 82 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 51.8±5.0 dyne/cm
    Molar Volume: 339.3±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-012  (Modified Grain method)
    Subcooled liquid VP: 3.36E-010 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):  0.5817
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0312 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.3014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5779  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2156
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3313
 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):  4.48E-008 Pa (3.36E-010 mm Hg)
  Log Koa (Koawin est  ): 18.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67 
       Octanol/air (Koa) model:  1.93E+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 = 206.4892 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.876E+004
      Log Koc:  4.459 

 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 = 1.666 (BCF = 46.39)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.693E+013  hours   (1.122E+012 days)
    Half-Life from Model Lake : 2.938E+014  hours   (1.224E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       2.98e-007       1.24         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

    Click to predict properties on the Chemicalize site


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