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ChemSpider 2D Image | Fluorescein | C20H12O5

Fluorescein

  • Molecular FormulaC20H12O5
  • Average mass332.306 Da
  • Monoisotopic mass332.068481 Da
  • ChemSpider ID15968

More details:

Featured data source
The Merck Index Online

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

Fluorescein [BAN] [JAN] [USP] [Wiki]
2321-07-5 [RN]
259-064-5 [EINECS]
3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
3',6'-Dihydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one
3',6'-Fluorandiol
94324 [Beilstein]
More...

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

C.I. 45350 [DBID]
CHEBI:31624 [DBID]
TPY09G7XIR [DBID]
05.07.2321 [DBID]
2321-07-05 [DBID]
32615_RIEDEL [DBID]
45350 [DBID]
45350:1 [DBID]
46955_FLUKA [DBID]
46978_FLUKA [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 232.6±25.0 °C
Index of Refraction: 1.792
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 301.27
ACD/KOC (pH 5.5): 2070.24
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 297.98
ACD/KOC (pH 7.4): 2047.69
Polar Surface Area: 76 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 90.4±5.0 dyne/cm
Molar Volume: 207.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-014  (Modified Grain method)
    MP  (exp database):  315 dec deg C
    Subcooled liquid VP: 7.38E-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):  3.212
       log Kow used: 3.35 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (20 deg C)
        Exper. Ref:  DEHN,WM (1917)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6125 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  DEHN,WM (1917)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.513E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -14.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9431
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5407
   Biowin6 (MITI Non-Linear Model):   0.3270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0589
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (Koawin est  ): 17.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  1.51E+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 = 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    :  5.548E+005
      Log Koc:  5.744 

 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 = 1.880 (BCF = 75.86)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+013  hours   (4.991E+011 days)
    Half-Life from Model Lake : 1.307E+014  hours   (5.445E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000149        1.28         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.605           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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