Methyl chloroacetate C3H5ClO2 structure – Flashcards
Flashcard maker : Sean Mitchell
Contents
| Molecular Formula | C3H5ClO2 |
| Average mass | 108.524 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 132.2±8.0 °C at 760 mmHg |
| Flash Point | 51.7±0.0 °C |
| Molar Refractivity | 22.6±0.3 cm3 |
| Polarizability | 8.9±0.5 10-24cm3 |
| Surface Tension | 28.5±3.0 dyne/cm |
| Molar Volume | 92.9±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 132.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 9.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.2±0.0 kJ/mol |
| Flash Point: | 51.7±0.0 °C |
| Index of Refraction: | 1.401 |
| Molar Refractivity: | 22.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.41 |
| ACD/LogD (pH 5.5): | 0.66 |
| ACD/BCF (pH 5.5): | 1.88 |
| ACD/KOC (pH 5.5): | 54.67 |
| ACD/LogD (pH 7.4): | 0.66 |
| ACD/BCF (pH 7.4): | 1.88 |
| ACD/KOC (pH 7.4): | 54.67 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 8.9±0.5 10-24cm3 |
| Surface Tension: | 28.5±3.0 dyne/cm |
| Molar Volume: | 92.9±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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.34 (Adapted Stein & Brown method) Melting Pt (deg C): -60.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods) MP (exp database): -32.1 deg C BP (exp database): 129.5 deg C VP (exp database): 7.63E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.206e+004 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.6e+004 mg/L (25 deg C) Exper. Ref: CHEM TEST INSPECT INSTITUT (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51881 mg/L Wat Sol (Exper. database match) = 46000.00 Exper. Ref: CHEM TEST INSPECT INSTITUT (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-005 atm-m3/mole Group Method: 3.54E-005 atm-m3/mole Exper Database: 2.37E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.543E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -3.014 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.9757 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9264 (weeks ) Biowin4 (Primary Survey Model) : 3.8195 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7839 Biowin6 (MITI Non-Linear Model): 0.8387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9397 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): 1.02E+003 Pa (7.63 mm Hg) Log Koa (Koawin est ): 3.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-009 Octanol/air (Koa) model: 1.08E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.07E-007 Mackay model : 2.36E-007 Octanol/air (Koa) model: 8.65E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2460 E-12 cm3/molecule-sec Half-Life = 43.475 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.423 Log Koc: 0.808 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.371E+000 L/mol-sec Kb Half-Life at pH 8: 20.544 hours Kb Half-Life at pH 7: 8.560 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.63 (estimated) Volatilization from Water: Henry LC: 2.37E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 26.8 hours (1.117 days) Half-Life from Model Lake : 379.7 hours (15.82 days) Removal In Wastewater Treatment: Total removal: 3.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 1.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.1 1.04e+003 1000 Water 42.8 360 1000 Soil 45.9 720 1000 Sediment 0.0816 3.24e+003 0 Persistence Time: 347 hr
