ChemSpider 2D Image | 1,3,7-Trihydroxy-11H-[1]benzofuro[3,2-b]chromen-11-one | C15H8O6

1,3,7-Trihydroxy-11H-[1]benzofuro[3,2-b]chromen-11-one

  • Molecular FormulaC15H8O6
  • Average mass284.220 Da
  • Monoisotopic mass284.032074 Da
  • ChemSpider ID8411866

More details:

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

1,3,7-Trihydroxy-11H-[1]benzofuro[3,2-b]chromen-11-on [German] [ACD/IUPAC Name]
1,3,7-Trihydroxy-11H-[1]benzofuro[3,2-b]chromen-11-one [ACD/IUPAC Name]
1,3,7-Trihydroxy-11H-[1]benzofuro[3,2-b]chromén-11-one [French] [ACD/IUPAC Name]
11H-Benzofuro[3,2-b][1]benzopyran-11-one, 1,3,7-trihydroxy- [ACD/Index Name]
3,7,9-Trihydroxy-5,11-dioxa-benzo[b]fluoren-10-one
CHEMBL311878
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311878/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 620.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 328.7±30.1 °C
Index of Refraction: 1.807
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 65.53
ACD/KOC (pH 5.5): 663.23
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 3.64
ACD/KOC (pH 7.4): 36.85
Polar Surface Area: 100 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 93.6±3.0 dyne/cm
Molar Volume: 165.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  4.795
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -14.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0984
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4133
   Biowin6 (MITI Non-Linear Model):   0.1888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3872
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 18.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  6.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.4108 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.593 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.189E+004
      Log Koc:  4.715 

 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 = 1.138 (BCF = 13.73)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.711E+013  hours   (1.546E+012 days)
    Half-Life from Model Lake : 4.048E+014  hours   (1.687E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       2e-007          0.786        1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.804           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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