ChemSpider 2D Image | 1-isomangostin | C24H26O6

1-isomangostin

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID4444960

More details:

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

19275-44-6 [RN]
1-isomangostin
2H,12H-Pyrano[2,3-a]xanthen-12-one, 3,4-dihydro-5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
5,9-Dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-on [German] [ACD/IUPAC Name]
5,9-Dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one [ACD/IUPAC Name]
5,9-Dihydroxy-10-méthoxy-2,2-diméthyl-11-(3-méthyl-2-butén-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthén-12-one [French] [ACD/IUPAC Name]
[19275-44-6] [RN]
2H,12H-Pyrano[2,3-a]xanthen-12-one,3,4-dihydro-5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-butenyl)-
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-2,3,4,12-tetrahydro-1,7-dioxatetraphen-12-one
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10071 [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      An organic heterotetracyclic compound that is 3,4-dihydro-2<element>H</element>,12<element>H</element>-pyrano[2,3-<ital>a</ital>]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a m ethoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. ChEBI CHEBI:636
      An organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a m; ethoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:636
      An organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at p osition 2, a prenyl group at position 11 and an oxo group at position 12. ChEBI CHEBI:636

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 211.5±25.0 °C
Index of Refraction: 1.605
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7662.46
ACD/KOC (pH 5.5): 20812.31
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 1859.84
ACD/KOC (pH 7.4): 5051.57
Polar Surface Area: 85 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 326.5±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.000924
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -14.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1117
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8462  (months      )
   Biowin4 (Primary Survey Model) :   3.2535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3235
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2204
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 21.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  1.77E+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 = 295.3373 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.076 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    :  3.981E+005
      Log Koc:  5.600 

 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 = 3.803 (BCF = 6347)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.007E+013  hours   (1.67E+012 days)
    Half-Life from Model Lake : 4.372E+014  hours   (1.822E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       7.03e-006       0.368        1000       
   Water     1.32            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 6.09e+003 hr

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