InChI=1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

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Search term: STOSPPMGXZPHKP-UHFFFAOYAN
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Inherent Properties, Identifiers and References

ChemSpider ID:	59970
Empirical Formula:	C₆H₂Cl₄O₂
Molecular Weight:	247.8909
Nominal Mass:	246 Da
Average Mass:	247.8909 Da
Monoisotopic Mass:	245.88089 Da

Systematic Name:

2,3,5,6-tetrachlorobenzene-1,4-diol

SMILES:

Clc1c(O)c(Cl)c(Cl)c(O)c1Cl

InChI:

InChI=1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

InChIKey:

STOSPPMGXZPHKP-UHFFFAOYAN

Std. InChI:

InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H

Std. InChIKey:

STOSPPMGXZPHKP-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 238 - 240 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

miscellaneous

Appearance: tan-coloured or yellowish powder

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents, strong bases.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-MUS LD50 368 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,4-benzenediol, 2,3,5,6-tetrachloro-

2,3,5,6-Tetrachlorobenzene-1,4-diol

87-87-6 [RN]

1, 4-Benzenediol, 2,3,5,6-tetrachloro-

1,4-TCHQ

1876374 [Beilstein]

2,3,5, 6-Tetrachlorohydroquinone

2,3,5,6-tetrachloro-1,4-benzenediol

2,3,5,6-Tetrachlorohydroquinone

2,3,5,6-Tetrachlorohydroquinone (TeCH)

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	3.79	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.5	ACD/LogD (pH 7.4):	1.46
ACD/BCF (pH 5.5):	229.98	ACD/BCF (pH 7.4):	2.09
ACD/KOC (pH 5.5):	1414.7	ACD/KOC (pH 7.4):	12.86
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.661	Molar Refractivity:	49.59 cm³
Molar Volume:	134 cm³	Polarizability:	19.66 10^-24cm³
Surface Tension:	65 dyne/cm	Density:	1.848 g/cm³
Flash Point:	126.9 °C	Enthalpy of Vaporization:	54.63 kJ/mol
Boiling Point:	286.2 °C at 760 mmHg	Vapour Pressure:	0.00156 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-006  (Modified Grain method)
    Subcooled liquid VP: 3.78E-005 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):  76.23
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1315
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9377  (months      )
   Biowin4 (Primary Survey Model) :   2.9081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1278
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6116
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (Koawin est  ): 12.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2479 E-12 cm3/molecule-sec
      Half-Life =     8.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 1.680 (BCF = 47.88)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.169E+007  hours   (9.037E+005 days)
    Half-Life from Model Lake : 2.366E+008  hours   (9.859E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000208        206          1000       
   Water     9.01            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr