ChemSpider 2D Image | Dibenzo[b,d]furan-3-ol | C12H8O2

Dibenzo[b,d]furan-3-ol

  • Molecular FormulaC12H8O2
  • Average mass184.191 Da
  • Monoisotopic mass184.052429 Da
  • ChemSpider ID79802

More details:

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

20279-16-7 [RN]
243-671-7 [EINECS]
3-Dibenzofuranol [ACD/Index Name]
Dibenzo[b,d]furan-3-ol [ACD/IUPAC Name]
Dibenzo[b,d]furan-3-ol [German] [ACD/IUPAC Name]
Dibenzo[b,d]furan-3-ol [French] [ACD/IUPAC Name]
[20279-16-7] [RN]
3-hydroxydibenzofuran
8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-ol
8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-5-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04699946 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 212.9±7.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 82.6±18.2 °C
    Index of Refraction: 1.742
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 227.69
    ACD/KOC (pH 5.5): 1694.20
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.34
    ACD/KOC (pH 7.4): 1669.29
    Polar Surface Area: 33 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 138.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-005  (Modified Grain method)
    Subcooled liquid VP: 7.47E-005 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):  13.88
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-009  atm-m3/mole
   Group Method:   1.25E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -6.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4811
   Biowin6 (MITI Non-Linear Model):   0.4651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4268
 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):  0.00996 Pa (7.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.00522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0108 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7365 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 2.048 (BCF = 111.7)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.357E+004  hours   (2649 days)
    Half-Life from Model Lake : 6.936E+005  hours   (2.89E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.139           4.03         1000       
   Water     19.1            360          1000       
   Soil      79.8            720          1000       
   Sediment  0.977           3.24e+003    0          
     Persistence Time: 632 hr

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