ChemSpider 2D Image | 6-Hydroxy-2-benzofuran-1(3H)-one | C8H6O3

6-Hydroxy-2-benzofuran-1(3H)-one

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID12283708

More details:






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

1(3H)-Isobenzofuranone, 6-hydroxy- [ACD/Index Name]
55104-32-0 [RN]
6-hydroxy-1,3-dihydro-2-benzofuran-1-one
6-Hydroxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
6-Hydroxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
6-Hydroxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
6-Hydroxy-1(3H)-isobenzofuranone
6-HYDROXY-3H-2-BENZOFURAN-1-ONE
6-Hydroxyphthalide
MFCD08693507

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

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 424.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 206.2±21.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 37.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.89
    ACD/KOC (pH 5.5): 138.51
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.83
    ACD/KOC (pH 7.4): 137.30
    Polar Surface Area: 47 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 104.5±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) =  0.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  90.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.92E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000253 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):  5.077e+004
           log Kow used: 0.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2564.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-009  atm-m3/mole
       Group Method:   1.31E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.303E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.88  (KowWin est)
      Log Kaw used:  -7.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.148
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9661
       Biowin2 (Non-Linear Model)     :   0.9972
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0640  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8998  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6424
       Biowin6 (MITI Non-Linear Model):   0.7961
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7950
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0337 Pa (0.000253 mm Hg)
      Log Koa (Koawin est  ): 8.148
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.89E-005 
           Octanol/air (Koa) model:  3.45E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0032 
           Mackay model           :  0.00706 
           Octanol/air (Koa) model:  0.00275 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.2730 E-12 cm3/molecule-sec
          Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.494 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  131
          Log Koc:  2.117 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 5.476E+006  hours   (2.282E+005 days)
        Half-Life from Model Lake : 5.974E+007  hours   (2.489E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.00297         25           1000       
       Water     35.5            360          1000       
       Soil      64.4            720          1000       
       Sediment  0.0696          3.24e+003    0          
         Persistence Time: 603 hr
    
    
    
    
                        

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