ChemSpider 2D Image | dichlorodihydrofluorescein | C24H16Cl2O7

dichlorodihydrofluorescein

  • Molecular FormulaC24H16Cl2O7
  • Average mass487.286 Da
  • Monoisotopic mass486.027313 Da
  • ChemSpider ID70118

More details:

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

2-(3,6-Diacetoxy-2,7-dichlor-9H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
2-(3,6-Diacetoxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
2',7'-Dichlorodihydrofluorescein diacetate
2',7'-dichlorofluorescin diacetate
2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]benzoic acid
4091-99-0 [RN]
Acide 2-(3,6-diacétoxy-2,7-dichloro-9H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]- [ACD/Index Name]
dichlorodihydrofluorescein
MFCD00128955 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4610273 [DBID]
35847_FLUKA [DBID]
CCRIS 4693 [DBID]
D6883_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell-permeable, fluorescent dye for ROS (reactive oxygen species e.g. H<sub>2</sub>0<sub>2</sub>) and NO (nitric oxide) detection. Commonly used for detection of ROS generation and to assess oxidative stress and redox status in cells and mitochondrial preparations. Fluorescence can be monitored using a flow cytometer, fluorometer, microplate reader, or fluorescence microscope, using excitation sources and filters suitable for fluorescein. Hello Bio HB8322
      Fluorescent Imaging Tocris Bioscience 5935
      Fluorescent Probes Tocris Bioscience 5935
      Fluorescent ROS indicator; becomes fluorescent when oxidized. Excitation wavelength ~490 nm, emission ~520 nm. Cell permeable. Tocris Bioscience 5935
      Fluorescent ROS indicator; cell permeable Tocris Bioscience 5935

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 290.25
ACD/KOC (pH 5.5): 660.11
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 14.03
ACD/KOC (pH 7.4): 31.91
Polar Surface Area: 99 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 333.0±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-010 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):  0.0009445
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8625
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9444  (months      )
   Biowin4 (Primary Survey Model) :   3.2883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5913
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1851
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 18.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  4.68E+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 =   7.9920 E-12 cm3/molecule-sec
      Half-Life =     1.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.060 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    :  3.768E+004
      Log Koc:  4.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.211E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.539  days   
  Kb Half-Life at pH 7:      15.394  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+011  hours   (8.756E+009 days)
    Half-Life from Model Lake : 2.293E+012  hours   (9.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.000141        32.1         1000       
   Water     3.36            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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