ChemSpider 2D Image | Mangostanol | C24H26O7

Mangostanol

  • Molecular FormulaC24H26O7
  • Average mass426.459 Da
  • Monoisotopic mass426.167847 Da
  • ChemSpider ID8223666

More details:

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

184587-72-2 [RN]
2H,6H-Pyrano[3,2-b]xanthen-6-one, 3,4-dihydro-3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-on [German] [ACD/IUPAC Name]
3,5,9-Trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one [ACD/IUPAC Name]
3,5,9-Trihydroxy-8-méthoxy-2,2-diméthyl-7-(3-méthyl-2-butén-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthén-6-one [French] [ACD/IUPAC Name]
Mangostanol
(+)-Mangostanol
[184587-72-2] [RN]
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,11-dioxatetracen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 657.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.623
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1349.01
ACD/KOC (pH 5.5): 5946.27
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 152.58
ACD/KOC (pH 7.4): 672.54
Polar Surface Area: 105 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 323.5±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.01062
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.333E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2628
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9708  (months      )
   Biowin4 (Primary Survey Model) :   3.3599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0718
 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):  3.56E-011 Pa (2.67E-013 mm Hg)
  Log Koa (Koawin est  ): 22.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+004 
       Octanol/air (Koa) model:  6.68E+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 = 320.6874 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.014 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  2.015E+004
      Log Koc:  4.304 

 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 = 3.216 (BCF = 1646)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.89E+014  hours   (3.704E+013 days)
    Half-Life from Model Lake : 9.699E+015  hours   (4.041E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       1.94e-005       0.356        1000       
   Water     2.02            1.44e+003    1000       
   Soil      47.8            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 5.49e+003 hr

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