ChemSpider 2D Image | 3,6,11-Trihydroxy-9-methoxy-10-methylchromeno[3,4-b]chromen-12(6H)-one | C18H14O7

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

  • Molecular FormulaC18H14O7
  • Average mass342.300 Da
  • Monoisotopic mass342.073944 Da
  • ChemSpider ID9188473

More details:

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

[1]Benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 3,6,11-trihydroxy-9-methoxy-10-methyl- [ACD/Index Name]
3,6,11-Trihydroxy-9-methoxy-10-methylchromeno[3,4-b]chromen-12(6H)-on [German] [ACD/IUPAC Name]
3,6,11-Trihydroxy-9-methoxy-10-methylchromeno[3,4-b]chromen-12(6H)-one [ACD/IUPAC Name]
3,6,11-Trihydroxy-9-méthoxy-10-méthylchroméno[3,4-b]chromén-12(6H)-one [French] [ACD/IUPAC Name]
485811-84-5 [RN]
MFCD28100673
Mirabijalone D
MirabijaloneD

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

Density: 1.6±0.1 g/cm3
Boiling Point: 688.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 257.5±25.0 °C
Index of Refraction: 1.740
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.49
ACD/KOC (pH 5.5): 1306.27
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 43.84
ACD/KOC (pH 7.4): 356.80
Polar Surface Area: 105 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 89.1±5.0 dyne/cm
Molar Volume: 209.4±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  700.3
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3287.4 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 :   3.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.326E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -17.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4322
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7740
   Biowin6 (MITI Non-Linear Model):   0.5259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4788
 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):  2.84E-009 Pa (2.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  4.57E+007 
   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 = 281.3046 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.376 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    :  807.5
      Log Koc:  2.907 

 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 = 0.338 (BCF = 2.179)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+016  hours   (1.247E+015 days)
    Half-Life from Model Lake : 3.264E+017  hours   (1.36E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.9e-008        0.28         1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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