ChemSpider 2D Image | 1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone | C28H32O6

1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID8565159

More details:

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

1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone
3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
3,4,6,8-Tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
3,4,6,8-Tétrahydroxy-1,2,5-tris(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methyl-2-buten-1-yl)- [ACD/Index Name]
[659747-28-1] [RN]
1,3,5,6-tetrahydroxy-4,7,8-tri(3-methyl-2-buten-yl)xanthone
3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
3,4,6,8-TETRAHYDROXY-1,2,5-TRIS(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE
659747-28-1 [RN]
More...
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from <ital>G arcinia xanthochymus</ital>, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. ChEBI CHEBI:66213
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from G; arcinia xanthochymus, i t exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66213
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. ChEBI CHEBI:66213

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

Density: 1.2±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 224.6±25.0 °C
Index of Refraction: 1.629
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 62827.95
ACD/KOC (pH 5.5): 92755.47
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 6766.38
ACD/KOC (pH 7.4): 9989.49
Polar Surface Area: 107 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 374.6±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) =  9.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-017  (Modified Grain method)
    Subcooled liquid VP: 1.99E-014 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):  1.651e-006
       log Kow used: 9.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1486e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.76  (KowWin est)
  Log Kaw used:  -16.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2924
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0929  (months      )
   Biowin4 (Primary Survey Model) :   3.1856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2379
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2137
 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):  2.65E-012 Pa (1.99E-014 mm Hg)
  Log Koa (Koawin est  ): 26.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+006 
       Octanol/air (Koa) model:  2.7E+013 
   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 = 464.8780 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.566 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   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    :  7.041E+007
      Log Koc:  7.848 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.859E+014  hours   (4.108E+013 days)
    Half-Life from Model Lake : 1.076E+016  hours   (4.481E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000217        0.154        1000       
   Water     1.18            1.44e+003    1000       
   Soil      40.4            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 5.97e+003 hr

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