ChemSpider 2D Image | 5609727 | C17H12O6

5609727

  • 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]
5609727
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]
More...

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




                    

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