ChemSpider 2D Image | lichexanthone | C16H14O5

lichexanthone

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID4513972

More details:

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

15222-53-4 [RN]
1-Hydroxy-3,6-dimethoxy-8-methyl-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-Hydroxy-3,6-dimethoxy-8-methyl-9H-xanthen-9-one [ACD/IUPAC Name]
1-Hydroxy-3,6-diméthoxy-8-méthyl-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 1-hydroxy-3,6-dimethoxy-8-methyl- [ACD/Index Name]
lichexanthone
Xanthen-9-one, 1-hydroxy-3,6-dimethoxy-8-methyl-
1-hydroxy-3,6-dimethoxy-8-methylxanthen-9-one
1-hydroxy-3,6-dimethoxy-8-methylxanthone
9H-Xanthen-9-one, 1-hydroxy-3,6-dimethoxy-8-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006167 [DBID]
KBio1_001111 [DBID]
NSC 288657 [DBID]
NSC288657 [DBID]
SpecPlus_000071 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It h as been isolated from the bark of <ital>Cupania cinerea</ital>. ChEBI CHEBI:67821
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It h; as been isolated from the bark of Cupania cinerea. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67821
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated fr om the bark of Cupania cinerea. ChEBI CHEBI:67821
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 186.9±22.2 °C
Index of Refraction: 1.616
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 211.93
ACD/KOC (pH 5.5): 1580.34
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 36.12
ACD/KOC (pH 7.4): 269.34
Polar Surface Area: 65 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 216.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-009  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  0.3145
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -8.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1843
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7032
   Biowin6 (MITI Non-Linear Model):   0.5933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1463
 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):  4.29E-005 Pa (3.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0699 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9352 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2696
      Log Koc:  3.431 

 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 = 2.194 (BCF = 156.2)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+007  hours   (4.234E+005 days)
    Half-Life from Model Lake : 1.108E+008  hours   (4.618E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00253         1.27         1000       
   Water     9.05            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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