ChemSpider 2D Image | 6,9-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one | C18H14O5

6,9-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one

  • Molecular FormulaC18H14O5
  • Average mass310.301 Da
  • Monoisotopic mass310.084137 Da
  • ChemSpider ID9884073

More details:

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3H,7H-Pyrano[2,3-c]xanthen-7-one, 6,9-dihydroxy-3,3-dimethyl- [ACD/Index Name]
6,9-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-on [German] [ACD/IUPAC Name]
6,9-Dihydroxy-3,3-dimethyl-3H,7H-pyrano[2,3-c]xanthen-7-one [ACD/IUPAC Name]
6,9-Dihydroxy-3,3-diméthyl-3H,7H-pyrano[2,3-c]xanthén-7-one [French] [ACD/IUPAC Name]
26486-88-4 [RN]
3H,7H-PYRANO[2,3-C]XANTHEN-7-ONE,6,9-DIHYDROXY-3,3-DIMETHYL- (8CI,9CI)
8,11-DIHYDROXY-2,2-DIMETHYL-1,5-DIOXATETRAPHEN-10-ONE
8,11-DIHYDROXY-2,2-DIMETHYL-2,10-DIHYDRO-1,5-DIOXATETRAPHEN-10-ONE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL469411/
Nigrolineaxanthone F

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 209.6±23.6 °C
Index of Refraction: 1.668
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 657.78
ACD/KOC (pH 5.5): 3585.12
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 177.15
ACD/KOC (pH 7.4): 965.50
Polar Surface Area: 76 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 220.1±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.15E-009 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):  0.08979
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3634 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 :   7.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.996E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9182
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5393
   Biowin6 (MITI Non-Linear Model):   0.2687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0605
 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):  4.2E-007 Pa (3.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14 
       Octanol/air (Koa) model:  1.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.6320 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.892 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.194E+004
      Log Koc:  4.504 

 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 = 2.558 (BCF = 361.7)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+010  hours   (5.879E+008 days)
    Half-Life from Model Lake : 1.539E+011  hours   (6.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.000146        0.926        1000       
   Water     6.45            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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