ChemSpider 2D Image | MFCD00203882 | C9H6O4

MFCD00203882

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID10255809

More details:

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

1983-81-9 [RN]
2H-1-Benzopyran-2-one, 4,7-dihydroxy- [ACD/Index Name]
4,7-Dihydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
4,7-Dihydroxy-2H-chromen-2-one [ACD/IUPAC Name]
4,7-Dihydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
4,7-dihydroxychromen-2-one
4,7-Dihydroxychromen-4-one
4,7-Dihydroxycoumarin
MFCD00203882
"4,7-DIHYDROXYCHROMEN-2-ONE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC136214 [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: 445.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 191.1±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: 1.54
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.41
ACD/LogD (pH 7.4): -1.90
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 =  63.0097 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 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       3.11         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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