ChemSpider 2D Image | Fluorescein isothiocyanate | C21H11NO5S

Fluorescein isothiocyanate

  • Molecular FormulaC21H11NO5S
  • Average mass389.381 Da
  • Monoisotopic mass389.035797 Da
  • ChemSpider ID17686

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

222-042-0 [EINECS]
248-207-7 [EINECS]
27072-45-3 [RN]
3',6'-Dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',6'-Dihydroxy-5-isothiocyanato-3H-spiro[2-benzofurane-1,9'-xanthén]-3-one
FITC
Fitc-celite(r)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46950_FLUKA [DBID]
F1628_SIAL [DBID]
F2502_ALDRICH [DBID]
F3651_SIGMA [DBID]
F4274_SIGMA [DBID]
F7250_SIGMA [DBID]
ZINC03860454 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow to orange powder Chemodex F0011
      Yellow to orange powder. Chemodex F0011
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Ether; Ester; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1649
    • Safety:

      Danger Biosynth F-2999, F-3000
      GHS07; GHS08 Biosynth F-2999, F-3000
      H315; H317; H319; H334; H335 Biosynth F-2999, F-3000
      P261; P280; P302+P352; P304+P341; P305+P351+P338; P342+P311 Biosynth F-2999, F-3000
    • Chemical Class:

      The 5-isomer of fluorescein isothiocyanate. Acts as a fluorescent probe capable of being conjugated to tissue and proteins; used as a label in fluorescent antibody staining procedures as well as prote in- and amino acid-binding techniques. ChEBI CHEBI:37918, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37918
    • Bio Activity:

      Biochemical assay reagents MedChem Express HY-66019
      Biochemical Reagent MedChem Express HY-66019
      Biochemical Reagent; MedChem Express HY-66019
      Fluorescein isothiocyanate(FITC) is a derivative of fluorescein used in wide-ranging applications including flow cytometry; FITC has excitation and emission spectrum peak wavelengths of approximately 495 nm/519 nm. MedChem Express http://www.medchemexpress.com/5-FAM.html
      Fluorescein isothiocyanate(FITC) is a derivative of fluorescein used in wide-ranging applications including flow cytometry; FITC has excitation and emission spectrum peak wavelengths of approximately 495 nm/519 nm. MedChem Express HY-66019
      Fluorescent Dyes Tocris Bioscience 5440
      Fluorescent Dyes, Labels and Stains Tocris Bioscience 5440
      Fluorescent Imaging Tocris Bioscience 5440
      Fluorescent reagent for the labeling of amines Tocris Bioscience 5440
      Fluorescent reagent for the labeling of amines. Excitation maximum ~ 495 nm; emission maximum ~ 525 nm. Tocris Bioscience 5440
      Reagents Tocris Bioscience 5440

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

Density: 1.5±0.1 g/cm3
Boiling Point: 708.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 382.4±32.9 °C
Index of Refraction: 1.754
Molar Refractivity: 102.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2000.27
ACD/KOC (pH 5.5): 8025.95
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1976.33
ACD/KOC (pH 7.4): 7929.92
Polar Surface Area: 120 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 251.5±7.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-015  (Modified Grain method)
    Subcooled liquid VP: 7.27E-013 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):  0.1043
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.017E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -15.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9159
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1543
 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):  9.69E-011 Pa (7.27E-013 mm Hg)
  Log Koa (Koawin est  ): 19.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  2.28E+007 
   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 = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  2.542E+005
      Log Koc:  5.405 

 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 = 2.909 (BCF = 811.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.956E+013  hours   (3.732E+012 days)
    Half-Life from Model Lake :  9.77E+014  hours   (4.071E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.000183        1.28         1000       
   Water     9.45            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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