ChemSpider 2D Image | 6,7,8,9-Tetrahydro-2-dibenzofuranol | C12H12O2

6,7,8,9-Tetrahydro-2-dibenzofuranol

  • Molecular FormulaC12H12O2
  • Average mass188.223 Da
  • Monoisotopic mass188.083725 Da
  • ChemSpider ID108027

More details:

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

1133-79-5 [RN]
2-Dibenzofuranol, 6,7,8,9-tetrahydro- [ACD/Index Name]
6,7,8,9-Tetrahydro-2-dibenzofuranol
6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-ol [ACD/IUPAC Name]
6,7,8,9-Tetrahydrodibenzo[b,d]furan-2-ol [German] [ACD/IUPAC Name]
6,7,8,9-Tétrahydrodibenzo[b,d]furan-2-ol [French] [ACD/IUPAC Name]
6,7,8,9-Tetrahydro-dibenzofuran-2-ol
MFCD01412879 [MDL number]
1,2,3,4-tetrahydrobenzo[d]benzo[2,1-b]furan-8-ol
2-Dibenzofuranol,6,7,8,9-tetrahydro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-907/30536031 [DBID]
BRN 1284255 [DBID]
EU-0049446 [DBID]
MLS000551378 [DBID]
SMR000145303 [DBID]
ZINC03628328 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 162.7±26.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 284.22
    ACD/KOC (pH 5.5): 1985.73
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 281.64
    ACD/KOC (pH 7.4): 1967.68
    Polar Surface Area: 33 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 151.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  69.96
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.700E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8831
   Biowin2 (Non-Linear Model)     :   0.9167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6899  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.1376
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1469
 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):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2637 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00771 (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 = 2.398 (BCF = 249.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+004  hours   (647.4 days)
    Half-Life from Model Lake : 1.696E+005  hours   (7068 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0469          1.25         1000       
   Water     16.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  4.02            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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