ChemSpider 2D Image | 3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarboxylic acid | C22H12O9

3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarboxylic acid

  • Molecular FormulaC22H12O9
  • Average mass420.325 Da
  • Monoisotopic mass420.048126 Da
  • ChemSpider ID103187

More details:






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

3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarbonsäure [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarboxylic acid [ACD/IUPAC Name]
Acide 3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5,6-dicarboxylique [French] [ACD/IUPAC Name]
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-5,6-dicarboxylic acid, 3',6'-dihydroxy-3-oxo- [ACD/Index Name]
3',6'-Dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5,6-dicarboxylic acid
3',6'-DIHYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5,6-DICARBOXYLIC ACID
5,6-Dicarboxyfluorescein
90829-94-0 [RN]
96886-38-3 [RN]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5,6-dicarboxylic acid, 3',6'-dihydroxy-3-oxo-

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

Density: 1.9±0.1 g/cm3
Boiling Point: 810.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 292.7±27.8 °C
Index of Refraction: 1.839
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 125.8±5.0 dyne/cm
Molar Volume: 227.1±5.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-019  (Modified Grain method)
    Subcooled liquid VP: 7.23E-016 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):  5.697
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.359E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -23.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2549
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4288  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0164
   Biowin6 (MITI Non-Linear Model):   0.8001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  9.64E-014 Pa (7.23E-016 mm Hg)
  Log Koa (Koawin est  ): 26.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+007 
       Octanol/air (Koa) model:  4.48E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.45E+005
      Log Koc:  5.389 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.325E+022  hours   (1.385E+021 days)
    Half-Life from Model Lake : 3.627E+023  hours   (1.511E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       8.66e-010       1.28         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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