3,4,5,6-Tetrachlorocyclohexene C6H6Cl4 structure – Flashcards

Flashcard maker : Alexander Rose

C6H6Cl4 structure
Molecular Formula C6H6Cl4
Average mass 219.924 Da
Density 1.5±0.1 g/cm3
Boiling Point 270.5±35.0 °C at 760 mmHg
Flash Point 122.7±23.3 °C
Molar Refractivity 46.9±0.4 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 38.0±5.0 dyne/cm
Molar Volume 151.4±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1368 (estimated with error: 72) NIST Spectra mainlib_249657, replib_122237

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

Density: 1.5±0.1 g/cm3
Boiling Point: 270.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 122.7±23.3 °C
Index of Refraction: 1.532
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.26
ACD/KOC (pH 5.5): 1329.44
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.26
ACD/KOC (pH 7.4): 1329.44
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 151.4±5.0 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) = 3.68
 Log Kow (Exper. database match) = 3.08
 Exper. Ref: Hansch,C et al. (1995)
 Log Kow (Exper. database match) = 3.08
 Exper. Ref: Hansch,C et al. (1995)
 Log Kow (Exper. database match) = 3.74
 Exper. Ref: Hansch,C & Leo,A (1985)
 Log Kow (Exper. database match) = 3.15
 Exper. Ref: Hansch,C & Leo,A (1985)
 Log Kow (Exper. database match) = 3.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0313 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 43.01
 log Kow used: 3.40 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39.756 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.81E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.106E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.40 (exp database)
 Log Kaw used: -1.131 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.531
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1973
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0204 (months )
 Biowin4 (Primary Survey Model) : 3.1280 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1244
 Biowin6 (MITI Non-Linear Model): 0.0011
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7882
 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): 4.05 Pa (0.0304 mm Hg)
 Log Koa (Koawin est ): 4.531
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.4E-007 
 Octanol/air (Koa) model: 8.34E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.67E-005 
 Mackay model : 5.92E-005 
 Octanol/air (Koa) model: 6.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.2985 E-12 cm3/molecule-sec
 Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.855 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 4.3E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1211
 Log Koc: 3.083 

 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 = 1.918 (BCF = 82.79)
 log Kow used: 3.40 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00181 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.993 hours
 Half-Life from Model Lake : 146.1 hours (6.087 days)

 Removal In Wastewater Treatment:
 Total removal: 47.19 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 8.65 percent
 Total to Air: 38.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.168 1.17 1000 
 Water 13 1.44e+003 1000 
 Soil 86 2.88e+003 1000 
 Sediment 0.87 1.3e+004 0 
 Persistence Time: 708 hr




 

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