ChemSpider 2D Image | 7,9,12-Trihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one | C23H22O6

7,9,12-Trihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one

  • Molecular FormulaC23H22O6
  • Average mass394.417 Da
  • Monoisotopic mass394.141632 Da
  • ChemSpider ID9835910

More details:

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

2H,6H-Pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
7,9,12-Trihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-on [German] [ACD/IUPAC Name]
7,9,12-Trihydroxy-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one [ACD/IUPAC Name]
7,9,12-Trihydroxy-2,2-diméthyl-10-(3-méthyl-2-butén-1-yl)-2H,6H-pyrano[3,2-b]xanthén-6-one [French] [ACD/IUPAC Name]
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
869880-32-0 [RN]
FORMOXANTHONE A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 219.4±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3309.51
ACD/KOC (pH 5.5): 11239.03
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 290.37
ACD/KOC (pH 7.4): 986.09
Polar Surface Area: 96 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 294.2±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.1197
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12403 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 :   3.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.369E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9323
   Biowin2 (Non-Linear Model)     :   0.8917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.2666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2209
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2241
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 21.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  1.41E+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 = 345.8780 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.265 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  7.594E+005
      Log Koc:  5.880 

 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 = 2.983 (BCF = 961.1)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+014  hours   (1.535E+013 days)
    Half-Life from Model Lake : 4.019E+015  hours   (1.675E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  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       7.92e-007       0.335        1000       
   Water     2.74            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  44.7            1.3e+004     0          
     Persistence Time: 5e+003 hr

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