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Search term: 8537718 (Found by CSID)
ChemSpider 2D Image | Brasixanthone B | C23H22O5

Brasixanthone B

  • Molecular FormulaC23H22O5
  • Average mass378.418 Da
  • Monoisotopic mass378.146729 Da
  • ChemSpider ID8537718

More details:

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

2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,8-dihydroxy-2,2-dimethyl-12-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5,8-Dihydroxy-2,2-dimethyl-12-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-on [German] [ACD/IUPAC Name]
5,8-Dihydroxy-2,2-dimethyl-12-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one [ACD/IUPAC Name]
5,8-Dihydroxy-2,2-diméthyl-12-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-b]xanthén-6-one [French] [ACD/IUPAC Name]
Brasixanthone B
Cudraxanthone Q
5,8-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyranoxanthones that is 2<element>H</element>,6<element>H</element>-pyrano[3,2-<ital>b</ital>]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positi ons 5, 8, 2 and 12 respectively. It is isolated from the stem bark of <ital>Calophyllum brasiliense</ital> and exhibits significant inhibitory activity against 12-<element>O</element>-tetradecanoylpho rbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. ChEBI CHEBI:65519
      A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positi; ons 5, 8, 2 and 12 respectively. It is isolated f rom the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylpho; rbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cel ls. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65519
      A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy, geminal methyl and a prenyl group at positions 5, 8, 2 and 12 respectively. It is isolated fro m the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. ChEBI CHEBI:65519

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 207.7±23.6 °C
Index of Refraction: 1.631
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11736.49
ACD/KOC (pH 5.5): 28145.63
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 2764.04
ACD/KOC (pH 7.4): 6628.52
Polar Surface Area: 76 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 295.8±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-010 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):  0.2693
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19041 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8241
   Biowin2 (Non-Linear Model)     :   0.8064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9914  (months      )
   Biowin4 (Primary Survey Model) :   3.2500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2125
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4002
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 20.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  9.46E+007 
   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 = 159.7855 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  4.65E+005
      Log Koc:  5.667 

 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 = 2.754 (BCF = 567.8)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.732E+013  hours   (1.972E+012 days)
    Half-Life from Model Lake : 5.162E+014  hours   (2.151E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       5.78e-007       0.442        1000       
   Water     3.73            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  37.1            1.3e+004     0          
     Persistence Time: 4.45e+003 hr

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