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Search term: 8177171 (Found by CSID)
ChemSpider 2D Image | brasixanthone C | C23H22O7

brasixanthone C

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID8177171

More details:

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

12-(2-Hydroperoxy-3-methyl-3-buten-1-yl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-on [German] [ACD/IUPAC Name]
12-(2-Hydroperoxy-3-methyl-3-buten-1-yl)-5,8-dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one [ACD/IUPAC Name]
12-(2-Hydroperoxy-3-méthyl-3-butén-1-yl)-5,8-dihydroxy-2,2-diméthyl-2H,6H-pyrano[3,2-b]xanthén-6-one [French] [ACD/IUPAC Name]
2H,6H-Pyrano[3,2-b]xanthen-6-one, 12-(2-hydroperoxy-3-methyl-3-buten-1-yl)-5,8-dihydroxy-2,2-dimethyl- [ACD/Index Name]
brasixanthone C
12-(2-hydroperoxy-3-methylbut-3-en-1-yl)-5,8-dihydroxy-2,2-dimethyl-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 a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at posi tion 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of <ital>Calophyllum brasiliense</ital> and exhibits significant inhibitory acti vity against 12-<element>O</element>-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. ChEBI CHEBI:65520
      A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at posi; tion 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory acti; vity against 12-O-tetradecanoylphorbol-13-acetate induced Ep stein-Barr virus early antigen activation in Raji cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65520
      A member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-hydroperoxy-3-methylbut-3-en-1-yl moiety at position 12, hydroxy groups at positions 5 and 8 and ge minal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstei n-Barr virus early antigen activation in Raji cells. ChEBI CHEBI:65520

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

Density: 1.4±0.1 g/cm3
Boiling Point: 666.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 234.4±25.0 °C
Index of Refraction: 1.637
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4917.39
ACD/KOC (pH 5.5): 15024.90
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 881.78
ACD/KOC (pH 7.4): 2694.24
Polar Surface Area: 105 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 301.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-011 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):  1.999
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -19.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.7256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9206  (months      )
   Biowin4 (Primary Survey Model) :   3.2039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0724
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5600
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 23.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  6.79E+010 
   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 = 130.7505 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   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    :  1.485E+006
      Log Koc:  6.172 

 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 = 1.791 (BCF = 61.78)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.284E+017  hours   (2.618E+016 days)
    Half-Life from Model Lake : 6.855E+018  hours   (2.856E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       8.91e-010       1.59         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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