ChemSpider 2D Image | 3',6'-Dihydroxy-4',5'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid | C23H16O9

3',6'-Dihydroxy-4',5'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid

  • Molecular FormulaC23H16O9
  • Average mass436.368 Da
  • Monoisotopic mass436.079437 Da
  • ChemSpider ID169781

More details:

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

3',6'-Dihydroxy-4',5'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carbonsäure [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-4',5'-dimethoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid [ACD/IUPAC Name]
Acide 3',6'-dihydroxy-4',5'-diméthoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylique [French] [ACD/IUPAC Name]
Spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-6-carboxylic acid, 3',6'-dihydroxy-4',5'-dimethoxy-3-oxo- [ACD/Index Name]
3',6'-dihydroxy-4',5'-dimethoxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
3',6'-dihydroxy-4',5'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
4',5'-Dimethoxy-6-carboxyfluorescein
75929-58-7 [RN]
DM-6-CF
Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-6-carboxylic acid, 3',6'-dihydroxy-4',5'-dimethoxy-3-oxo-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 774.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 276.0±26.4 °C
Index of Refraction: 1.758
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 96.7±5.0 dyne/cm
Molar Volume: 260.7±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-017  (Modified Grain method)
    Subcooled liquid VP: 8.81E-015 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):  0.4874
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74826 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 :   6.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -21.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3343
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1892  (months      )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9747
   Biowin6 (MITI Non-Linear Model):   0.7394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8076
 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):  1.17E-012 Pa (8.81E-015 mm Hg)
  Log Koa (Koawin est  ): 24.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+006 
       Octanol/air (Koa) model:  7.24E+011 
   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 = 178.0736 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 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    :  2.673E+004
      Log Koc:  4.427 

 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: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.948E+020  hours   (8.115E+018 days)
    Half-Life from Model Lake : 2.125E+021  hours   (8.852E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       6.91e-009       1.44         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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