ChemSpider 2D Image | decussatin | C16H14O6

decussatin

  • Molecular FormulaC16H14O6
  • Average mass302.279 Da
  • Monoisotopic mass302.079041 Da
  • ChemSpider ID4527151

More details:

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

1-Hydroxy-3,7,8-trimethoxyxanthen-9-one
1-Hydroxy-3,7,8-trimethoxyxanthone
20882-69-3 [RN]
8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
8-Hydroxy-1,2,6-trimethoxy-9H-xanthen-9-one [ACD/IUPAC Name]
8-Hydroxy-1,2,6-triméthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
8-Hydroxy-1,2,6-trimethoxyxanthen-9-one
8-Hydroxy-1,2,6-trimethoxyxanthone
9H-Xanthen-9-one, 8-hydroxy-1,2,6-trimethoxy- [ACD/Index Name]
decussatin
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  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from <ital>Centaurium erythraea</ital > and <ital>Gentiana verna</ital>. ChEBI CHEBI:65732
      A member of the class of xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentian a verna. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65732, CHEBI:65732
  • 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: 513.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 193.6±23.6 °C
Index of Refraction: 1.608
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 71.18
ACD/KOC (pH 5.5): 718.92
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 9.41
ACD/KOC (pH 7.4): 95.09
Polar Surface Area: 74 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 224.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1.756
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.520E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -9.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2539
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8098
   Biowin6 (MITI Non-Linear Model):   0.7212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6165
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 13.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  8.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6288 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5318
      Log Koc:  3.726 

 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 = 1.437 (BCF = 27.33)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+008  hours   (8.11E+006 days)
    Half-Life from Model Lake : 2.123E+009  hours   (8.847E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000309        1.27         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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