ChemSpider 2D Image | 6,7-Dihydroxycoumaranone | C8H6O4

6,7-Dihydroxycoumaranone

  • Molecular FormulaC8H6O4
  • Average mass166.131 Da
  • Monoisotopic mass166.026611 Da
  • ChemSpider ID72668

More details:

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

228-459-4 [EINECS]
3(2H)-Benzofuranone, 6,7-dihydroxy- [ACD/Index Name]
6,7-Dihydroxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
6,7-Dihydroxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6,7-Dihydroxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
6,7-Dihydroxy-3(2H)-benzofuranone
6,7-Dihydroxy-3-coumaranone
6,7-Dihydroxycoumaranone
6,7-DIHYDROXYCOUMERANONE
6272-27-1 [RN]
More...

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

NSC 37408 [DBID]
NSC37408 [DBID]
ZINC01670007 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 433.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 189.1±22.2 °C
Index of Refraction: 1.689
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.59
ACD/KOC (pH 5.5): 86.62
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 44.09
Polar Surface Area: 67 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 102.9±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-006  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  4.408e+004
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6955
   Biowin6 (MITI Non-Linear Model):   0.7924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4728
 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):  0.00464 Pa (3.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.0492 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0148 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.89
      Log Koc:  1.763 

 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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+010  hours   (2.125E+009 days)
    Half-Life from Model Lake : 5.562E+011  hours   (2.318E+010 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       3.55e-007       1.26         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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