ChemSpider 2D Image | Phenoltetrachlorophthalein | C20H10Cl4O4

Phenoltetrachlorophthalein

  • Molecular FormulaC20H10Cl4O4
  • Average mass456.103 Da
  • Monoisotopic mass453.933319 Da
  • ChemSpider ID62701

More details:

Featured data source
The Merck Index Online

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

1(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)- [ACD/Index Name]
211-354-2 [EINECS]
3,4,5,6-Tetrachlorophenolphthalein
4,5,6,7-Tetrachlor-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-3,3-bis(4-hydroxyphenyl)-1(3H)-isobenzofuranone
4,5,6,7-Tetrachloro-3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
4,5,6,7-Tétrachloro-3,3-bis(4-hydroxyphényl)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
4,5,6,7-tetrachloro-3,3-bis(4-hydroxyphenyl)phthalide
639-44-1 [RN]
Phenoltetrachlorophthalein
More...

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

NK99B6246I [DBID]
UNII:NK99B6246I [DBID]
UNII-NK99B6246I [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 690.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 371.5±31.5 °C
Index of Refraction: 1.704
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13712.39
ACD/KOC (pH 5.5): 31833.12
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13250.46
ACD/KOC (pH 7.4): 30760.76
Polar Surface Area: 67 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 277.5±3.0 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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-014  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.2868
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14102 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 :   7.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -13.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3067
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5394  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9421  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0131
 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):  4.69E-010 Pa (3.52E-012 mm Hg)
  Log Koa (Koawin est  ): 18.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E+003 
       Octanol/air (Koa) model:  7.91E+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 =  87.6511 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 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    :  7.681E+005
      Log Koc:  5.885 

 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 = 3.138 (BCF = 1375)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.725E+012  hours   (7.186E+010 days)
    Half-Life from Model Lake : 1.881E+013  hours   (7.839E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000432        2.92         1000       
   Water     2.96            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  13.8            3.89e+004    0          
     Persistence Time: 9.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement