tetrachloro-m-xylene C8H6Cl4 structure – Flashcards

Flashcard maker : Richard Lattimore

Molecular Formula C8H6Cl4
Average mass 243.945 Da
Density 1.4±0.1 g/cm3
Boiling Point 297.0±35.0 °C at 760 mmHg
Flash Point 136.1±23.3 °C
Molar Refractivity 55.5±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 169.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      223 °C Jean-Claude Bradley Open Melting Point Dataset 23559
  • Gas Chromatography
    • Retention Index (Kovats):

      1626 (estimated with error: 72) NIST Spectra mainlib_237846, replib_77783

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

Density: 1.4±0.1 g/cm3
Boiling Point: 297.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 136.1±23.3 °C
Index of Refraction: 1.567
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10322.69
ACD/KOC (pH 5.5): 25981.39
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10322.69
ACD/KOC (pH 7.4): 25981.39
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 169.8±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) = 5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 272.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 68.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.42E-005 (Modified Grain method)
 MP (exp database): 223 deg C
 Subcooled liquid VP: 0.00845 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): 0.3706
 log Kow used: 5.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.63538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.98E-003 atm-m3/mole
 Group Method: 3.22E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.561E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.67 (KowWin est)
 Log Kaw used: -1.092 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.762
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0111
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6840 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6974 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0940
 Biowin6 (MITI Non-Linear Model): 0.0083
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5165
 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): 1.13 Pa (0.00845 mm Hg)
 Log Koa (Koawin est ): 6.762
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.66E-006 
 Octanol/air (Koa) model: 1.42E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.62E-005 
 Mackay model : 0.000213 
 Octanol/air (Koa) model: 0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5698 E-12 cm3/molecule-sec
 Half-Life = 18.771 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000155 (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 = 3.663 (BCF = 4597)
 log Kow used: 5.67 (estimated)

 Volatilization from Water:
 Henry LC: 0.00322 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.878 hours
 Half-Life from Model Lake : 151.4 hours (6.31 days)

 Removal In Wastewater Treatment:
 Total removal: 91.14 percent
 Total biodegradation: 0.69 percent
 Total sludge adsorption: 85.83 percent
 Total to Air: 4.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.726 450 1000 
 Water 1.55 4.32e+003 1000 
 Soil 68.6 8.64e+003 1000 
 Sediment 29.2 3.89e+004 0 
 Persistence Time: 5.96e+003 hr


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