ChemSpider 2D Image | dichlorofluorescein | C20H10Cl2O5

dichlorofluorescein

  • Molecular FormulaC20H10Cl2O5
  • Average mass401.196 Da
  • Monoisotopic mass399.990540 Da
  • ChemSpider ID58471

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

2',7'-Dichlor-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-on [German] [ACD/IUPAC Name]
2',7'-Dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [ACD/IUPAC Name]
2',7'-Dichloro-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one [French] [ACD/IUPAC Name]
dichlorofluorescein [Wiki]
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 2',7'-dichloro-3',6'-dihydroxy-
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',7'-dichloro-3',6'-dihydroxy- [ACD/Index Name]
,7′
11,16-dichloro-12,15-dihydroxyspiro[3-hydroisobenzofuran-3,9'-xanthene]-1-one
116189-73-2 [RN]
153474-60-3 [RN]
More...

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

02591_FLUKA [DBID]
35848_FLUKA [DBID]
410217_SIAL [DBID]
D6665_SIGMA [DBID]
ZINC04261850 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 337.4±31.5 °C
Index of Refraction: 1.797
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2095.73
ACD/KOC (pH 5.5): 8292.76
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1742.62
ACD/KOC (pH 7.4): 6895.49
Polar Surface Area: 76 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 94.2±5.0 dyne/cm
Molar Volume: 229.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-014  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  0.09689
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5455
   Biowin2 (Non-Linear Model)     :   0.4261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8821  (months      )
   Biowin4 (Primary Survey Model) :   3.1702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3317
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5548
 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):  7.55E-010 Pa (5.66E-012 mm Hg)
  Log Koa (Koawin est  ): 19.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+003 
       Octanol/air (Koa) model:  5.36E+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 =  48.8263 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 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    :  1.516E+006
      Log Koc:  6.181 

 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 = 2.473 (BCF = 296.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+013  hours   (9.993E+011 days)
    Half-Life from Model Lake : 2.616E+014  hours   (1.09E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       5.39e-005       5.26         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.17e+003 hr




                    

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