ChemSpider 2D Image | UX2449000 | C6H2Cl4O2

UX2449000

  • Molecular FormulaC6H2Cl4O2
  • Average mass247.891 Da
  • Monoisotopic mass245.880890 Da
  • ChemSpider ID13880

More details:

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

1,2-Benzenediol, 3,4,5,6-tetrachloro- [ACD/Index Name]
1198-55-6 [RN]
3,4,5,6-Tetrachlor-1,2-benzoldiol [German] [ACD/IUPAC Name]
3,4,5,6-Tetrachloro-1,2-benzenediol [ACD/IUPAC Name]
3,4,5,6-Tétrachloro-1,2-benzènediol [French] [ACD/IUPAC Name]
3,4,5,6-Tetrachloro-1,2-benzenediol (9CI)
3,4,5,6-tetrachlorobenzene-1,2-diol
MFCD00002190 [MDL number]
tetrachlorocatechol
UX2449000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5REG09UJO0 [DBID]
AIDS107802 [DBID]
AIDS-107802 [DBID]
BRN 1876366 [DBID]
C0735 [DBID]
CCRIS 4061 [DBID]
CHEBI:26889 [DBID]
NSC 29027 [DBID]
NSC29027 [DBID]
UNII:5REG09UJO0 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 309.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 140.7±26.5 °C
Index of Refraction: 1.662
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1336.48
ACD/KOC (pH 5.5): 5212.11
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 42.25
ACD/KOC (pH 7.4): 164.77
Polar Surface Area: 40 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 134.1±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) =  3.61
    Log Kow (Exper. database match) =  4.29
       Exper. Ref:  Hansch,C et al. (1995)

 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):  20.04
       log Kow used: 4.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.7 mg/L ( deg C)
        Exper. Ref:  KOLSET,K & HEIBERG,A (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.9 mg/L
    Wat Sol (Exper. database match) =  2.70
       Exper. Ref:  KOLSET,K & HEIBERG,A (1988)

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

 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]:  6.755E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (exp database)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.433
      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  ): 13.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  6.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  0.998 

 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 = 2.203 (BCF = 159.7)
       log Kow used: 4.29 (expkow database)

 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:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000197        206          1000       
   Water     8.08            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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