Hexachloropropene C3Cl6 structure – Flashcards
Flashcard maker : Kaitlynn Baldwin
Contents
| Molecular Formula | C3Cl6 |
| Average mass | 248.750 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 209.5±0.0 °C at 760 mmHg |
| Flash Point | 69.9±23.3 °C |
| Molar Refractivity | 44.8±0.3 cm3 |
| Polarizability | 17.7±0.5 10-24cm3 |
| Surface Tension | 42.7±3.0 dyne/cm |
| Molar Volume | 139.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.8±0.1 g/cm3 |
| Boiling Point: | 209.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.8±3.0 kJ/mol |
| Flash Point: | 69.9±23.3 °C |
| Index of Refraction: | 1.554 |
| Molar Refractivity: | 44.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.08 |
| ACD/LogD (pH 5.5): | 5.10 |
| ACD/BCF (pH 5.5): | 4397.83 |
| ACD/KOC (pH 5.5): | 14106.63 |
| ACD/LogD (pH 7.4): | 5.10 |
| ACD/BCF (pH 7.4): | 4397.83 |
| ACD/KOC (pH 7.4): | 14106.63 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.7±0.5 10-24cm3 |
| Surface Tension: | 42.7±3.0 dyne/cm |
| Molar Volume: | 139.6±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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 186.16 (Adapted Stein & Brown method) Melting Pt (deg C): -2.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.224 (Mean VP of Antoine & Grain methods) MP (exp database): -72.9 deg C BP (exp database): 209.5 deg C VP (exp database): 2.44E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.403 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 17 mg/L (25 deg C) Exper. Ref: OKOUCHI,S ET AL. (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.477 mg/L Wat Sol (Exper. database match) = 17.00 Exper. Ref: OKOUCHI,S ET AL. (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-003 atm-m3/mole Group Method: Incomplete Exper Database: 4.70E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.665E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -0.716 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2231 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3983 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7317 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0463 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4139 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): 32.5 Pa (0.244 mm Hg) Log Koa (Koawin est ): 5.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-008 Octanol/air (Koa) model: 3.06E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.33E-006 Mackay model : 7.38E-006 Octanol/air (Koa) model: 2.45E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7742 E-12 cm3/molecule-sec Half-Life = 13.815 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.000512 E-17 cm3/molecule-sec Half-Life = 2239.432 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 470.8 Log Koc: 2.673 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 = 2.670 (BCF = 467.2) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 0.0047 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.806 hours Half-Life from Model Lake : 151.9 hours (6.331 days) Removal In Wastewater Treatment: Total removal: 77.19 percent Total biodegradation: 0.27 percent Total sludge adsorption: 38.18 percent Total to Air: 38.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.57 330 1000 Water 4.1 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 4.66 3.89e+004 0 Persistence Time: 2.32e+003 hr
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