ChemSpider 2D Image | 4,6-Dihydroxy-2H-chromen-2-one | C9H6O4

4,6-Dihydroxy-2H-chromen-2-one

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID10255808

More details:






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

2H-1-Benzopyran-2-one, 4,6-dihydroxy- [ACD/Index Name]
30992-75-7 [RN]
4,6-Dihydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4,6-Dihydroxy-2H-chromen-2-one [ACD/IUPAC Name]
4,6-Dihydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
"4,6-DIHYDROXYCHROMEN-2-ONE"
14997-05-8 [RN]
4,6-Dihydroxy-2H-1-benzopyran-2-one
4,6-dihydroxychromen-2-one
4,6-Dihydroxy-chromen-2-one
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 462.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 198.4±22.2 °C
    Index of Refraction: 1.711
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.05
    ACD/LogD (pH 7.4): -2.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 83.6±3.0 dyne/cm
    Molar Volume: 110.5±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) =  0.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  383.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  135.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.21E-008  (Modified Grain method)
        Subcooled liquid VP: 5.45E-007 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):  1.6e+005
           log Kow used: 0.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  23817 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.10E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.168E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.15  (KowWin est)
      Log Kaw used:  -11.066  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.216
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1115
       Biowin2 (Non-Linear Model)     :   0.9986
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1621  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9888  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7821
       Biowin6 (MITI Non-Linear Model):   0.8469
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8616
     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):  7.27E-005 Pa (5.45E-007 mm Hg)
      Log Koa (Koawin est  ): 11.216
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0413 
           Octanol/air (Koa) model:  0.0404 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.599 
           Mackay model           :  0.768 
           Octanol/air (Koa) model:  0.764 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  53.7094 E-12 cm3/molecule-sec
          Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.390 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  11.84
          Log Koc:  1.073 
    
     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: 0.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.721E+009  hours   (1.551E+008 days)
        Half-Life from Model Lake :  4.06E+010  hours   (1.691E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.34e-005       3.5          1000       
       Water     38.3            360          1000       
       Soil      61.7            720          1000       
       Sediment  0.0709          3.24e+003    0          
         Persistence Time: 584 hr
    
    
    
    
                        

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