ChemSpider 2D Image | Dibenzofuran-3,7-diol | C12H8O3

Dibenzofuran-3,7-diol

  • Molecular FormulaC12H8O3
  • Average mass200.190 Da
  • Monoisotopic mass200.047348 Da
  • ChemSpider ID569260

More details:

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

3,7-Dibenzofurandiol [ACD/Index Name]
Dibenzo[b,d]furan-3,7-diol [ACD/IUPAC Name]
Dibenzo[b,d]furan-3,7-diol [German] [ACD/IUPAC Name]
Dibenzo[b,d]furane-3,7-diol [French] [ACD/IUPAC Name]
Dibenzofuran-3,7-diol
3,7-dihydroxydibenzofuran
35065-24-8 [RN]
8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaene-5,11-diol
AC1LCRCK
AGN-PC-0JUFU3
More...

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

BAS 02098816 [DBID]
EU-0078720 [DBID]
MLS000070198 [DBID]
SMR000011058 [DBID]
ZINC04009107 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 274.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.3±3.0 kJ/mol
    Flash Point: 119.5±18.7 °C
    Index of Refraction: 1.787
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.65
    ACD/KOC (pH 5.5): 544.67
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.47
    ACD/KOC (pH 7.4): 530.94
    Polar Surface Area: 54 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 71.2±3.0 dyne/cm
    Molar Volume: 137.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  57.26
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1933.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -10.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.8790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 13.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  6.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8811 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+004
      Log Koc:  4.472 

 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 = 1.421 (BCF = 26.35)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+009  hours   (6.219E+007 days)
    Half-Life from Model Lake : 1.628E+010  hours   (6.785E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.51e-005       3.62         1000       
   Water     17.6            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 766 hr

    Click to predict properties on the Chemicalize site


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