ChemSpider 2D Image | Sulfonefluorescein | C19H12O6S

Sulfonefluorescein

  • Molecular FormulaC19H12O6S
  • Average mass368.360 Da
  • Monoisotopic mass368.035461 Da
  • ChemSpider ID70516

More details:

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

1,1-Dioxyde de spiro[2,1-benzoxathiole-3,9'-xanthene]-3',6'-diol [French] [ACD/IUPAC Name]
224-596-9 [EINECS]
4424-03-7 [RN]
Spiro[2,1-benzoxathiole-3,9'-xanthene]-3',6'-diol 1,1-dioxide [ACD/IUPAC Name]
Spiro[2,1-benzoxathiole-3,9'-xanthene]-3',6'-diol-1,1-dioxid [German] [ACD/IUPAC Name]
Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',6'-diol, 1,1-dioxide [ACD/Index Name]
Sulfonefluorescein
[4424-03-7] [RN]
07/03/4424
1,1-diketospiro[benzo[c]oxathiole-3,9'-xanthene]-3',6'-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5473V7NJYP [DBID]
07.03.4424 [DBID]
BRN 0053358 [DBID]
UNII:5473V7NJYP [DBID]
UNII-5473V7NJYP [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 622.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 330.0±31.5 °C
    Index of Refraction: 1.810
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.74
    ACD/KOC (pH 5.5): 1958.17
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 274.14
    ACD/KOC (pH 7.4): 1925.87
    Polar Surface Area: 101 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 99.4±5.0 dyne/cm
    Molar Volume: 213.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1.454
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7518
   Biowin2 (Non-Linear Model)     :   0.5300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2277  (months      )
   Biowin4 (Primary Survey Model) :   3.3193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0897
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 19.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  9.16E+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 = 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    :  2.113E+006
      Log Koc:  6.325 

 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 = 1.994 (BCF = 98.66)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.428E+014  hours   (2.262E+013 days)
    Half-Life from Model Lake : 5.922E+015  hours   (2.467E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       5.35e-007       1.28         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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