ChemSpider 2D Image | 8,9-Dihydroxy-1-methyl-6H-[1]benzofuro[3,2-c]chromen-6-one | C16H10O5

8,9-Dihydroxy-1-methyl-6H-[1]benzofuro[3,2-c]chromen-6-one

  • Molecular FormulaC16H10O5
  • Average mass282.248 Da
  • Monoisotopic mass282.052826 Da
  • ChemSpider ID2338763

More details:

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

6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 8,9-dihydroxy-1-methyl-
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 8,9-dihydroxy-1-methyl- [ACD/Index Name]
8,9-Dihydroxy-1-methyl-6H-[1]benzofuro[3,2-c]chromen-6-on [German] [ACD/IUPAC Name]
8,9-Dihydroxy-1-methyl-6H-[1]benzofuro[3,2-c]chromen-6-one [ACD/IUPAC Name]
8,9-Dihydroxy-1-méthyl-6H-[1]benzofuro[3,2-c]chromén-6-one [French] [ACD/IUPAC Name]
8,9-Dihydroxy-1-methyl-6H-benzofuro(3,2-c)(1)benzopyran-6-one
11,12-Dhmc
11,12-Dihydroxy-5-methylcoumestan
115532-07-5 [RN]
6H-Benzofuro[3,2-c][1]benzopyran-6-one,8,9-dihydroxy-1-methyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 403.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 197.9±25.9 °C
Index of Refraction: 1.743
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.46
ACD/KOC (pH 5.5): 1264.71
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 128.66
ACD/KOC (pH 7.4): 1074.33
Polar Surface Area: 80 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 183.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  71.04
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.713E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0736
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4272
   Biowin6 (MITI Non-Linear Model):   0.2156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3205
 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):  6.99E-008 Pa (5.24E-010 mm Hg)
  Log Koa (Koawin est  ): 14.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1664 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.601E+004
      Log Koc:  4.663 

 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 = 0.932 (BCF = 8.556)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+011  hours   (7.867E+009 days)
    Half-Life from Model Lake :  2.06E+012  hours   (8.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000234        1.26         1000       
   Water     21.6            360          1000       
   Soil      78.4            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 721 hr

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