ChemSpider 2D Image | Euxanthone | C13H8O4

Euxanthone

  • Molecular FormulaC13H8O4
  • Average mass228.200 Da
  • Monoisotopic mass228.042252 Da
  • ChemSpider ID4444950

More details:

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

1,7-Dihydroxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,7-Dihydroxy-9H-xanthen-9-one [ACD/IUPAC Name]
1,7-Dihydroxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,7-Dihydroxyxanthone
529-61-3 [RN]
9H-Xanthen-9-one, 1,7-dihydroxy- [ACD/Index Name]
Euxanthone
[529-61-3] [RN]
1,7-Dihydroxy-9H-xanthen-9-one, 9CI
1,7-dihydroxyxanthen-9-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10061 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from <ital>Cratoxylum c ochinchinense</ital>. ChEBI CHEBI:4946
      A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum c; ochinchinense. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4946
      A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. ChEBI CHEBI:4946

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

Density: 1.5±0.1 g/cm3
Boiling Point: 472.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 191.1±22.2 °C
Index of Refraction: 1.718
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.67
ACD/KOC (pH 5.5): 973.10
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 43.94
ACD/KOC (pH 7.4): 404.59
Polar Surface Area: 67 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 150.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 3.47E-007 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):  6.882
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -9.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0093
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.4481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2111
 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):  4.63E-005 Pa (3.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0648 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9930 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5213
      Log Koc:  3.717 

 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 = 1.278 (BCF = 18.96)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.363E+008  hours   (1.401E+007 days)
    Half-Life from Model Lake : 3.669E+009  hours   (1.529E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       7.72e-005       2.82         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.2             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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