ChemSpider 2D Image | 6-CFDA | C25H16O9

6-CFDA

  • Molecular FormulaC25H16O9
  • Average mass460.389 Da
  • Monoisotopic mass460.079437 Da
  • ChemSpider ID133176

More details:

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

3',6'-BIS(ACETYLOXY)-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXYLIC ACID
3',6'-BIS(ACETYLOXY)-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-6-CARBOXYLIC ACID
3',6'-Diacetoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carbonsäure [German] [ACD/IUPAC Name]
3',6'-Diacetoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid [ACD/IUPAC Name]
3348-03-6 [RN]
6-Carboxy-di-O-acetylfluorescein
6-Carboxyfluorescein diacetate
6-CFDA
Acide 3',6'-diacétoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylique [French] [ACD/IUPAC Name]
MFCD00036871 [MDL number]
More...

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

67043 [DBID]
06.03.3348 [DBID]
19586_FLUKA [DBID]
C5041_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      6-CFDA is fluorescent polyanionic probe, and its derivatives such as 2?,7?-bis (2-carboxyethyl)-5(6)-carboxyfluorescein are used to measure changes in intracellular pH (pHi) and processes such as dendrimer aggregation and absorption. MedChem Express HY-D0721
      Biochemical assay reagents MedChem Express HY-D0721
      Biochemical Reagent MedChem Express HY-D0721
      Biochemical Reagent; MedChem Express HY-D0721

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

Density: 1.6±0.1 g/cm3
Boiling Point: 701.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.702
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 35.19
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.51
Polar Surface Area: 125 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 292.9±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-011 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):  0.1276
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -15.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1757
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0883
   Biowin6 (MITI Non-Linear Model):   0.8653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4430
 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):  2.16E-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 18.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  6.14E+005 
   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 =  13.8482 E-12 cm3/molecule-sec
      Half-Life =     0.772 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.242E+004
      Log Koc:  4.860 

 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: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.234E+013  hours   (2.181E+012 days)
    Half-Life from Model Lake :  5.71E+014  hours   (2.379E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.86e-005       18.5         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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