3,4,5,6-Tetrachlorocyclohexene C6H6Cl4 structure – Flashcards
Flashcard maker : Alexander Rose
| 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
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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