1,1,3-Trichloro-1-propene C3H3Cl3 structure – Flashcards
Flashcard maker : Alden Wolfe
Contents
| Molecular Formula | C3H3Cl3 |
| Average mass | 145.415 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 131.5±0.0 °C at 760 mmHg |
| Flash Point | 48.9±0.0 °C |
| Molar Refractivity | 30.4±0.3 cm3 |
| Polarizability | 12.1±0.5 10-24cm3 |
| Surface Tension | 31.5±3.0 dyne/cm |
| Molar Volume | 105.6±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 131.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 11.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.4±3.0 kJ/mol |
| Flash Point: | 48.9±0.0 °C |
| Index of Refraction: | 1.487 |
| Molar Refractivity: | 30.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.59 |
| ACD/LogD (pH 5.5): | 2.80 |
| ACD/BCF (pH 5.5): | 78.44 |
| ACD/KOC (pH 5.5): | 790.21 |
| ACD/LogD (pH 7.4): | 2.80 |
| ACD/BCF (pH 7.4): | 78.44 |
| ACD/KOC (pH 7.4): | 790.21 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.1±0.5 10-24cm3 |
| Surface Tension: | 31.5±3.0 dyne/cm |
| Molar Volume: | 105.6±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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 136.23 (Adapted Stein & Brown method) Melting Pt (deg C): -56.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35 (Mean VP of Antoine & Grain methods) BP (exp database): 131.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 334.2 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 484.19 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 : 1.76E-002 atm-m3/mole Group Method: 3.08E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.353E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -0.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3441 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3583 (weeks-months) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3384 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7446 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): 1.15E+003 Pa (8.65 mm Hg) Log Koa (Koawin est ): 2.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E-009 Octanol/air (Koa) model: 2.06E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.4E-008 Mackay model : 2.08E-007 Octanol/air (Koa) model: 1.64E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2675 E-12 cm3/molecule-sec Half-Life = 3.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.282 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003221 E-17 cm3/molecule-sec Half-Life = 355.821 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.51E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.442 (BCF = 27.68) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 0.00308 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.46 hours Half-Life from Model Lake : 117 hours (4.877 days) Removal In Wastewater Treatment: Total removal: 56.31 percent Total biodegradation: 0.06 percent Total sludge adsorption: 2.75 percent Total to Air: 53.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 16 77.8 1000 Water 31.6 900 1000 Soil 51.9 1.8e+003 1000 Sediment 0.448 8.1e+003 0 Persistence Time: 264 hr
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