ChemSpider 2D Image | 2,3,5,6-Tetrachlorophenolate | C6HCl4O

2,3,5,6-Tetrachlorophenolate

  • Molecular FormulaC6HCl4O
  • Average mass230.884 Da
  • Monoisotopic mass228.878693 Da
  • ChemSpider ID10757462

  • Charge - Charge

More details:

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

2,3,5,6-Tetrachlorophenolate [ACD/IUPAC Name]
2,3,5,6-Tétrachlorophénolate [French] [ACD/IUPAC Name]
2,3,5,6-Tetrachlorphenolat [German] [ACD/IUPAC Name]
Phenol, 2,3,5,6-tetrachloro-, ion(1-) [ACD/Index Name]
2,3,5,6-tetrachlorophenolate anion

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

CHEBI:59815 [DBID]
3956199 [DBID]
  • Miscellaneous

    • Chemical Class:

      A phenolate anion that is the conjugate base of 2,3,5,6-tetrachlorophenol, arising from deprotonation of the acidic phenol function. ChEBI CHEBI:59815

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

Density:
Boiling Point: 261.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 111.7±25.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 287.05
ACD/KOC (pH 5.5): 1396.49
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 27.81
Polar Surface Area: 23 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.09
    Log Kow (Exper. database match) =  3.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    MP  (exp database):  115 deg C
    Subcooled liquid VP: 0.0013 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):  54.9
       log Kow used: 3.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-007  atm-m3/mole
   Group Method:   3.46E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (exp database)
  Log Kaw used:  -5.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0233
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9167  (months      )
   Biowin4 (Primary Survey Model) :   2.8915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1194
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7877
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 9.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.00027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5459 E-12 cm3/molecule-sec
      Half-Life =     6.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 1.888 (BCF = 77.2)
       log Kow used: 3.88 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2578  hours   (107.4 days)
    Half-Life from Model Lake : 2.826E+004  hours   (1177 days)

 Removal In Wastewater Treatment:
    Total removal:              24.91  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.716           166          1000       
   Water     11.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  2.54            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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