ChemSpider 2D Image | 1,2,4,5-Tetrachloro-3-(dichloromethyl)-6-methylbenzene | C8H4Cl6

1,2,4,5-Tetrachloro-3-(dichloromethyl)-6-methylbenzene

  • Molecular FormulaC8H4Cl6
  • Average mass312.835 Da
  • Monoisotopic mass309.844421 Da
  • ChemSpider ID185812

More details:






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

1,2,4,5-Tetrachlor-3-(dichlormethyl)-6-methylbenzol [German] [ACD/IUPAC Name]
1,2,4,5-Tetrachloro-3-(dichloromethyl)-6-methylbenzene [ACD/IUPAC Name]
1,2,4,5-Tétrachloro-3-(dichlorométhyl)-6-méthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,2,4,5-tetrachloro-3-(dichloromethyl)-6-methyl- [ACD/Index Name]
28064-98-4 [RN]
33812-45-2 [RN]
hexachloro-p-xylene
Hexachloro-p-xylyl
Hexachlorparaxylol
p-xylene, hexachloro-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 338.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 159.3±23.9 °C
Index of Refraction: 1.590
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11122.07
ACD/KOC (pH 5.5): 27406.18
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11122.07
ACD/KOC (pH 7.4): 27406.18
Polar Surface Area: 0 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 193.3±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00049 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):  0.06373
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.252E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -1.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2992
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2602  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4653  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1410
 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):  0.0653 Pa (0.00049 mm Hg)
  Log Koa (Koawin est  ): 8.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  3.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.00246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5555 E-12 cm3/molecule-sec
      Half-Life =    19.253 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+004
      Log Koc:  4.013 

 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 = 3.997 (BCF = 9933)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.032  hours
    Half-Life from Model Lake :      214.1  hours   (8.921 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.419           462          1000       
   Water     1.3             4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  47.3            3.89e+004    0          
     Persistence Time: 8.19e+003 hr




                    

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