ChemSpider 2D Image | Fluorescein isothiocyanate (Spiro Form) | C21H11NO5S

Fluorescein isothiocyanate (Spiro Form)

  • Molecular FormulaC21H11NO5S
  • Average mass389.381 Da
  • Monoisotopic mass389.035797 Da
  • ChemSpider ID2043359

More details:



Featured data source



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

Fluorescein isothiocyanate (Spiro Form)
248-207-7 [EINECS]
3',6'-Dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
3',6'-Dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
3',6'-Dihydroxy-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
FITC
fluorescein 6-isothiocyanate
Fluorescein isothiocyanate [Wiki]
Fluorescein-6-isothiocyanate
isotiocianato de fluoresceína [Portuguese]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 719.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 388.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-015  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.2867
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.343E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -15.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.184
      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)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2200
 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):  1.32E-010 Pa (9.89E-013 mm Hg)
  Log Koa (Koawin est  ): 19.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  3.75E+006 
   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 = 310.4613 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.805 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  1.542E+005
      Log Koc:  5.188 

 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 = 2.514 (BCF = 326.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+013  hours   (2.031E+012 days)
    Half-Life from Model Lake : 5.318E+014  hours   (2.216E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000262        0.803        1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form