ChemSpider 2D Image | Tetrachlorofluorescein | C20H8Cl4O5

Tetrachlorofluorescein

  • Molecular FormulaC20H8Cl4O5
  • Average mass470.086 Da
  • Monoisotopic mass467.912598 Da
  • ChemSpider ID72638

More details:

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

228-413-3 [EINECS]
4,5,6,7-Tetrachlor-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
4,5,6,7-Tétrachloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-3',6'-dihydroxyspiro(isobenzofuran-1(3H),9'-(9H)xanthene)-3-one
4,5,6,7-Tetrachlorofluorescein
6262-21-1 [RN]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 4,5,6,7-tetrachloro-3',6'-dihydroxy- [ACD/Index Name]
Tetrachlorofluorescein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O73WZT10BY [DBID]
250058_ALDRICH [DBID]
UNII:O73WZT10BY [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 752.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 408.8±32.9 °C
Index of Refraction: 1.801
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9742.31
ACD/KOC (pH 5.5): 24925.73
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9584.24
ACD/KOC (pH 7.4): 24521.30
Polar Surface Area: 76 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 97.6±5.0 dyne/cm
Molar Volume: 250.8±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1.01E-012 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):  0.005214
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029688 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.642E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -14.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4320
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4503  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1023
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3820
 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):  1.35E-010 Pa (1.01E-012 mm Hg)
  Log Koa (Koawin est  ): 20.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+004 
       Octanol/air (Koa) model:  3.48E+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 = 207.6880 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.020142 E-17 cm3/molecule-sec
      Half-Life =    56.895 Days (at 7E11 mol/cm3)
   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    :  1.388E+006
      Log Koc:  6.142 

 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 = 3.627 (BCF = 4234)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.763E+013  hours   (7.346E+011 days)
    Half-Life from Model Lake : 1.923E+014  hours   (8.014E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000127        1.23         1000       
   Water     1.76            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  30.4            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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