2-Chloropropene C3H5Cl structure – Flashcards
Flashcard maker : Patrick Turner
Contents
| Molecular Formula | C3H5Cl |
| Average mass | 76.525 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 22.6±0.0 °C at 760 mmHg |
| Flash Point | -33.9±14.1 °C |
| Molar Refractivity | 20.4±0.3 cm3 |
| Polarizability | 8.1±0.5 10-24cm3 |
| Surface Tension | 18.6±3.0 dyne/cm |
| Molar Volume | 84.3±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 22.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 827.6±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 25.8±3.0 kJ/mol |
| Flash Point: | -33.9±14.1 °C |
| Index of Refraction: | 1.398 |
| Molar Refractivity: | 20.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.99 |
| ACD/LogD (pH 5.5): | 2.07 |
| ACD/BCF (pH 5.5): | 21.88 |
| ACD/KOC (pH 5.5): | 316.87 |
| ACD/LogD (pH 7.4): | 2.07 |
| ACD/BCF (pH 7.4): | 21.88 |
| ACD/KOC (pH 7.4): | 316.87 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.1±0.5 10-24cm3 |
| Surface Tension: | 18.6±3.0 dyne/cm |
| Molar Volume: | 84.3±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) = 2.17 Log Kow (Exper. database match) = 2.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 23.65 (Adapted Stein & Brown method) Melting Pt (deg C): -117.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 827 (Mean VP of Antoine & Grain methods) MP (exp database): -137.4 deg C BP (exp database): 22.6 deg C VP (exp database): 8.19E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2598 log Kow used: 2.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2407.6 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 : 6.96E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.946E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (exp database) Log Kaw used: 0.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5997 Biowin2 (Non-Linear Model) : 0.5173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8569 (weeks ) Biowin4 (Primary Survey Model) : 3.6367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4984 Biowin6 (MITI Non-Linear Model): 0.4387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5948 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): 1.09E+005 Pa (819 mm Hg) Log Koa (Koawin est ): 1.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E-011 Octanol/air (Koa) model: 8.63E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.92E-010 Mackay model : 2.2E-009 Octanol/air (Koa) model: 6.9E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9300 E-12 cm3/molecule-sec Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.743 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.6E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.04 Log Koc: 1.545 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 = 0.840 (BCF = 6.918) log Kow used: 2.00 (expkow database) Volatilization from Water: Henry LC: 0.0696 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9 hours (54.00 min) Half-Life from Model Lake : 83.17 hours (3.466 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.43 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.54 percent Total to Air: 95.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 22.7 20.6 1000 Water 74.5 360 1000 Soil 2.62 720 1000 Sediment 0.263 3.24e+003 0 Persistence Time: 82.7 hr
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