ChemSpider 2D Image | Cratoxyarborenone A | C28H32O6

Cratoxyarborenone A

  • Molecular FormulaC28H32O6
  • Average mass464.550 Da
  • Monoisotopic mass464.219879 Da
  • ChemSpider ID8542628

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,3,5,7-tetrahydroxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
8-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-1,3,5,7-tetrahydroxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
8-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-1,3,5,7-tétrahydroxy-2-(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 8-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,3,5,7-tetrahydroxy-2-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
Cratoxyarborenone A
1,3,5,7-tetrahydroxy-2-isoprenyl-8-geranylxanthone
8-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465205/
  • Miscellaneous

    • Chemical Class:

      A member of the class of xanthones that is 9<element>H</element>-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at positio n 2. It is isolated from <ital>Cratoxylum Sumatranum</ital> and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. ChEBI CHEBI:65671
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at positio; n 2. It is isolat ed from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65671
      A member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. ChEBI CHEBI:65671

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

Density: 1.2±0.1 g/cm3
Boiling Point: 688.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 228.3±25.0 °C
Index of Refraction: 1.627
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 87052.97
ACD/KOC (pH 5.5): 118094.68
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 17106.61
ACD/KOC (pH 7.4): 23206.55
Polar Surface Area: 107 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 374.8±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) =  9.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.60  (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):  1.844e-006
       log Kow used: 9.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9062e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.481E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.70  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2377
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1678  (months      )
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0756
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0558
 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  ): 25.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+006 
       Octanol/air (Koa) model:  1.95E+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 = 466.1057 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.522 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    :  7.695E+007
      Log Koc:  7.886 

 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: 9.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+014  hours   (3.414E+013 days)
    Half-Life from Model Lake : 8.939E+015  hours   (3.725E+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       0.000254        0.154        1000       
   Water     1.19            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  58.7            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement