ChemSpider 2D Image | mangostenone A | C28H28O6

mangostenone A

  • Molecular FormulaC28H28O6
  • Average mass460.518 Da
  • Monoisotopic mass460.188599 Da
  • ChemSpider ID444608

More details:

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

3H,7H,11H-dipyrano[3,2-b:3',2'-h]xanthen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-2-buten-1-yl)-
3H,7H,11H-Dipyrano[3,2-b:3',2'-h]xanthen-7-one, 5,8-dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-2-butenyl)-
5,8-Dihydroxy-3,3,11,11-tetramethyl-6-(3-methylbut-2-en-1-yl)-3H,7H,11H-dipyrano[3,2-b:3',2'-h]xanthen-7-one
5,8-Dihydroxy-3,3,11,11-tetramethyl-6-(3-methyl-but-2-enyl)-3H,11H-4,12,14-trioxa-benzo[a]naphthacen-7-one
mangostenone A

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

AIDS180911 [DBID]
AIDS-180911 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 658.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 221.2±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 128.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.89
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 98727.40
ACD/KOC (pH 5.5): 126451.77
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 9994.89
ACD/KOC (pH 7.4): 12801.62
Polar Surface Area: 85 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 365.4±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) =  9.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-015  (Modified Grain method)
    Subcooled liquid VP: 4.43E-013 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):  3.995e-006
       log Kow used: 9.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018743 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 :   7.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.34  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.8467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0964  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5910
 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):  5.91E-011 Pa (4.43E-013 mm Hg)
  Log Koa (Koawin est  ): 21.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E+004 
       Octanol/air (Koa) model:  1.81E+009 
   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 = 403.0900 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.105 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.199997 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.963 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    :  3.427E+006
      Log Koc:  6.535 

 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 = 0.766 (BCF = 5.838)
       log Kow used: 9.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+011  hours   (7.221E+009 days)
    Half-Life from Model Lake : 1.891E+012  hours   (7.877E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00128         0.304        1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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