dichloromethyl ether C2H2Cl4O structure – Flashcards
Flashcard maker : Suzette Hendon
Contents
| Molecular Formula | C2H2Cl4O |
| Average mass | 183.849 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 182.4±35.0 °C at 760 mmHg |
| Flash Point | 73.0±26.0 °C |
| Molar Refractivity | 32.4±0.3 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 36.1±3.0 dyne/cm |
| Molar Volume | 114.2±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 182.4±35.0 °C at 760 mmHg |
| Vapour Pressure: | 1.1±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.2±3.0 kJ/mol |
| Flash Point: | 73.0±26.0 °C |
| Index of Refraction: | 1.479 |
| Molar Refractivity: | 32.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.69 |
| ACD/LogD (pH 5.5): | 2.50 |
| ACD/BCF (pH 5.5): | 46.83 |
| ACD/KOC (pH 5.5): | 546.22 |
| ACD/LogD (pH 7.4): | 2.50 |
| ACD/BCF (pH 7.4): | 46.83 |
| ACD/KOC (pH 7.4): | 546.22 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 36.1±3.0 dyne/cm |
| Molar Volume: | 114.2±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) = 0.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.34 (Adapted Stein & Brown method) Melting Pt (deg C): -30.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8369 log Kow used: 0.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.047E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.94 (KowWin est) Log Kaw used: -3.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1329 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0915 (months ) Biowin4 (Primary Survey Model) : 3.1703 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0697 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1885 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): 169 Pa (1.27 mm Hg) Log Koa (Koawin est ): 4.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-008 Octanol/air (Koa) model: 3.94E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-007 Mackay model : 1.42E-006 Octanol/air (Koa) model: 3.15E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5603 E-12 cm3/molecule-sec Half-Life = 19.091 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.5 Log Koc: 1.021 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: 0.94 (estimated) Volatilization from Water: Henry LC: 1.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 61.07 hours (2.545 days) Half-Life from Model Lake : 779.9 hours (32.5 days) Removal In Wastewater Treatment: Total removal: 2.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.58 458 1000 Water 50.3 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 669 hr
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