Chloroacetic acid C2H3ClO2 structure – Flashcards
Flashcard maker : Jacob Herring
Contents
| Molecular Formula | C2H3ClO2 |
| Average mass | 94.497 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 189.0±0.0 °C at 760 mmHg |
| Flash Point | 71.5±19.8 °C |
| Molar Refractivity | 17.7±0.3 cm3 |
| Polarizability | 7.0±0.5 10-24cm3 |
| Surface Tension | 42.0±3.0 dyne/cm |
| Molar Volume | 67.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 189.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.9±6.0 kJ/mol |
| Flash Point: | 71.5±19.8 °C |
| Index of Refraction: | 1.438 |
| Molar Refractivity: | 17.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.05 |
| ACD/LogD (pH 5.5): | -2.60 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.51 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 7.0±0.5 10-24cm3 |
| Surface Tension: | 42.0±3.0 dyne/cm |
| Molar Volume: | 67.6±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) = 0.34 Log Kow (Exper. database match) = 0.22 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.12 (Adapted Stein & Brown method) Melting Pt (deg C): 10.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.247 (Modified Grain method) MP (exp database): 63 deg C BP (exp database): 189.3 deg C VP (exp database): 6.50E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.154 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.953e+005 log Kow used: 0.22 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.58e+005 mg/L (25 deg C) Exper. Ref: SEIDELL,A (1941) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8124e+005 mg/L Wat Sol (Exper. database match) = 858000.00 Exper. Ref: SEIDELL,A (1941) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-007 atm-m3/mole Group Method: 8.88E-008 atm-m3/mole Exper Database: 9.42E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.573E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (exp database) Log Kaw used: -6.414 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6639 Biowin2 (Non-Linear Model) : 0.6123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1818 (weeks ) Biowin4 (Primary Survey Model) : 3.9964 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6627 Biowin6 (MITI Non-Linear Model): 0.6732 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0342 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): 20.5 Pa (0.154 mm Hg) Log Koa (Koawin est ): 6.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E-007 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.28E-006 Mackay model : 1.17E-005 Octanol/air (Koa) model: 8.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7862 E-12 cm3/molecule-sec Half-Life = 13.605 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.48E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.201 Log Koc: 0.079 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 = 0.500 (BCF = 3.162) log Kow used: 0.22 (expkow database) Volatilization from Water: Henry LC: 9.42E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.042E+004 hours (2518 days) Half-Life from Model Lake : 6.592E+005 hours (2.747E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.216 326 1000 Water 38.3 360 1000 Soil 61.4 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 575 hr
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