ChemSpider 2D Image | 3,6,9,11-Tetrahydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-one | C17H12O7

3,6,9,11-Tetrahydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-one

  • Molecular FormulaC17H12O7
  • Average mass328.273 Da
  • Monoisotopic mass328.058289 Da
  • ChemSpider ID9711978

More details:

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

[1]Benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 3,6,9,11-tetrahydroxy-10-methyl- [ACD/Index Name]
3,6,9,11-Tetrahydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-on [German] [ACD/IUPAC Name]
3,6,9,11-Tetrahydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-one [ACD/IUPAC Name]
3,6,9,11-Tétrahydroxy-10-méthylchroméno[3,4-b]chromén-12(6H)-one [French] [ACD/IUPAC Name]
[137787-00-9] [RN]
137787-00-9 [RN]
3,6,9,11-Tetrahydroxy-10-methyl[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
boeravinone E
boeravionone E
MFCD26406161

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 711.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.2±3.0 kJ/mol
    Flash Point: 269.7±26.4 °C
    Index of Refraction: 1.811
    Molar Refractivity: 79.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.66
    ACD/KOC (pH 5.5): 936.75
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 29.60
    ACD/KOC (pH 7.4): 275.45
    Polar Surface Area: 116 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 111.9±5.0 dyne/cm
    Molar Volume: 184.5±5.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-014  (Modified Grain method)
    Subcooled liquid VP: 9.6E-012 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):  2561
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4187.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.546E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -20.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4227
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6843
   Biowin6 (MITI Non-Linear Model):   0.4146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4611
 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-009 Pa (9.6E-012 mm Hg)
  Log Koa (Koawin est  ): 22.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+003 
       Octanol/air (Koa) model:  7.16E+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 = 280.6150 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.444 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  417.9
      Log Koc:  2.621 

 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 = -0.094 (BCF = 0.8058)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+019  hours   (6.95E+017 days)
    Half-Life from Model Lake :  1.82E+020  hours   (7.582E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       9.06e-011       0.28         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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