ChemSpider 2D Image | Fuscaxanthone C | C26H30O6

Fuscaxanthone C

  • Molecular FormulaC26H30O6
  • Average mass438.513 Da
  • Monoisotopic mass438.204254 Da
  • ChemSpider ID201624

More details:






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

15404-76-9 [RN]
1-Hydroxy-3,6,7-trimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1-Hydroxy-3,6,7-trimethoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one [ACD/IUPAC Name]
1-Hydroxy-3,6,7-triméthoxy-2,8-bis(3-méthyl-2-butén-1-yl)-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
3,6-Dimethylmangostin
9H-Xanthen-9-one, 1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
di-O-methylmangostin
Fuscaxanthone C
Mangostin, dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D047BK20VG [DBID]
UNII:D047BK20VG [DBID]
AIDS011975 [DBID]
AIDS-011975 [DBID]
NSC 27594 [DBID]
NSC27594 [DBID]
UNII-D047BK20VG [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 601.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 199.6±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11359.08
ACD/KOC (pH 5.5): 27569.40
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 3262.36
ACD/KOC (pH 7.4): 7918.02
Polar Surface Area: 74 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 375.6±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  2.486e-005
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00051682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -8.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2984
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8818  (months      )
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2907
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0985
 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):  1.28E-008 Pa (9.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  234 
       Octanol/air (Koa) model:  3.37E+004 
   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 = 378.8408 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.328 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.532E+006
      Log Koc:  6.185 

 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 = 1.817 (BCF = 65.62)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.852E+007  hours   (7.717E+005 days)
    Half-Life from Model Lake :  2.02E+008  hours   (8.418E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0022          0.217        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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