ChemSpider 2D Image | MFCD21608445 | C17H12O6

MFCD21608445

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID10252169

More details:






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

[1]Benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 6,9,11-trihydroxy-10-methyl- [ACD/Index Name]
114567-34-9 [RN]
6,9,11-Trihydroxy-10-methyl-[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
6,9,11-Trihydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-on [German] [ACD/IUPAC Name]
6,9,11-Trihydroxy-10-methylchromeno[3,4-b]chromen-12(6H)-one [ACD/IUPAC Name]
6,9,11-Trihydroxy-10-méthylchroméno[3,4-b]chromén-12(6H)-one [French] [ACD/IUPAC Name]
boeravinone B
MFCD21608445
[114567-34-9] [RN]
10-Methyl-6,9,11-trihydroxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one

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

5609727 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 640.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 244.3±25.0 °C
    Index of Refraction: 1.772
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.15
    ACD/KOC (pH 5.5): 1206.17
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 45.01
    ACD/KOC (pH 7.4): 379.21
    Polar Surface Area: 96 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 94.4±5.0 dyne/cm
    Molar Volume: 187.6±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) =  2.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
        Subcooled liquid VP: 1.13E-010 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):  2428
           log Kow used: 2.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6373.5 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 :   6.12E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.777E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.02  (KowWin est)
      Log Kaw used:  -16.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.622
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3145
       Biowin2 (Non-Linear Model)     :   0.9978
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5682  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6759
       Biowin6 (MITI Non-Linear Model):   0.4375
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2850
     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):  1.51E-008 Pa (1.13E-010 mm Hg)
      Log Koa (Koawin est  ): 18.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  199 
           Octanol/air (Koa) model:  1.03E+006 
       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 = 265.5641 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.999 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    68.250000 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    :  171.6
          Log Koc:  2.234 
    
     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 = 0.013 (BCF = 1.029)
           log Kow used: 2.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.691E+015  hours   (7.044E+013 days)
        Half-Life from Model Lake : 1.844E+016  hours   (7.684E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.26  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.17  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       6.47e-008       0.284        1000       
       Water     22.7            900          1000       
       Soil      77.2            1.8e+003     1000       
       Sediment  0.0896          8.1e+003     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement