1,1,2,3-Tetrachloro-1-propene C3H2Cl4 structure – Flashcards
Flashcard maker : Karlie Mack
Contents
| Molecular Formula | C3H2Cl4 |
| Average mass | 179.860 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 173.8±35.0 °C at 760 mmHg |
| Flash Point | 62.3±23.3 °C |
| Molar Refractivity | 35.1±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 35.4±3.0 dyne/cm |
| Molar Volume | 116.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 173.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 62.3±23.3 °C |
| Index of Refraction: | 1.513 |
| Molar Refractivity: | 35.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.49 |
| ACD/LogD (pH 5.5): | 3.44 |
| ACD/BCF (pH 5.5): | 244.23 |
| ACD/KOC (pH 5.5): | 1781.51 |
| ACD/LogD (pH 7.4): | 3.44 |
| ACD/BCF (pH 7.4): | 244.23 |
| ACD/KOC (pH 7.4): | 1781.51 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 35.4±3.0 dyne/cm |
| Molar Volume: | 116.8±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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.30 (Adapted Stein & Brown method) Melting Pt (deg C): -40.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8 (Mean VP of Antoine & Grain methods) BP (exp database): 167 deg C VP (exp database): 2.68E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 88.15 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.11 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 : 1.27E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.832E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -0.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2164 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1090 (months ) Biowin4 (Primary Survey Model) : 3.1858 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2308 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8034 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): 357 Pa (2.68 mm Hg) Log Koa (Koawin est ): 3.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E-009 Octanol/air (Koa) model: 8.81E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.03E-007 Mackay model : 6.72E-007 Octanol/air (Koa) model: 7.05E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1291 E-12 cm3/molecule-sec Half-Life = 9.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 113.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000461 E-17 cm3/molecule-sec Half-Life = 2488.258 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.87E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 Log Koc: 2.315 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 = 1.821 (BCF = 66.27) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 0.0127 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43 hours Half-Life from Model Lake : 128.1 hours (5.336 days) Removal In Wastewater Treatment: Total removal: 83.84 percent Total biodegradation: 0.05 percent Total sludge adsorption: 5.09 percent Total to Air: 78.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.5 226 1000 Water 32.2 1.44e+003 1000 Soil 41.8 2.88e+003 1000 Sediment 1.55 1.3e+004 0 Persistence Time: 265 hr
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