Vinyl chloroacetate C4H5ClO2 structure – Flashcards
Flashcard maker : Pat Coker
Contents
| Molecular Formula | C4H5ClO2 |
| Average mass | 120.534 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 123.7±23.0 °C at 760 mmHg |
| Flash Point | 39.0±18.1 °C |
| Molar Refractivity | 26.9±0.3 cm3 |
| Polarizability | 10.7±0.5 10-24cm3 |
| Surface Tension | 29.4±3.0 dyne/cm |
| Molar Volume | 104.5±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 123.7±23.0 °C at 760 mmHg |
| Vapour Pressure: | 13.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.2±3.0 kJ/mol |
| Flash Point: | 39.0±18.1 °C |
| Index of Refraction: | 1.429 |
| Molar Refractivity: | 26.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.96 |
| ACD/LogD (pH 5.5): | 1.06 |
| ACD/BCF (pH 5.5): | 3.74 |
| ACD/KOC (pH 5.5): | 89.46 |
| ACD/LogD (pH 7.4): | 1.06 |
| ACD/BCF (pH 7.4): | 3.74 |
| ACD/KOC (pH 7.4): | 89.46 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 10.7±0.5 10-24cm3 |
| Surface Tension: | 29.4±3.0 dyne/cm |
| Molar Volume: | 104.5±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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.53 (Adapted Stein & Brown method) Melting Pt (deg C): -50.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.449e+004 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-004 atm-m3/mole Group Method: 9.09E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.104E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -1.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7530 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8998 (weeks ) Biowin4 (Primary Survey Model) : 3.8022 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7664 Biowin6 (MITI Non-Linear Model): 0.7971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7987 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 796 Pa (5.97 mm Hg) Log Koa (Koawin est ): 2.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E-009 Octanol/air (Koa) model: 1.4E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.36E-007 Mackay model : 3.02E-007 Octanol/air (Koa) model: 1.12E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4100 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.19E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.85 Log Koc: 1.074 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.150E+001 L/mol-sec Kb Half-Life at pH 8: 4.639 hours Kb Half-Life at pH 7: 1.933 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.192 hours Half-Life from Model Lake : 181.4 hours (7.559 days) Removal In Wastewater Treatment: Total removal: 6.31 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.72 percent Total to Air: 4.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.56 9.15 1000 Water 46.6 360 1000 Soil 50.7 720 1000 Sediment 0.093 3.24e+003 0 Persistence Time: 247 hr
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