Chloro(difluoro)acetyl fluoride C2ClF3O structure – Flashcards
Flashcard maker : Carmen Dawson
| Molecular Formula | C2ClF3O |
| Average mass | 132.469 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 64.3±35.0 °C at 760 mmHg |
| Flash Point | -7.3±25.9 °C |
| Molar Refractivity | 16.6±0.3 cm3 |
| Polarizability | 6.6±0.5 10-24cm3 |
| Surface Tension | 18.3±3.0 dyne/cm |
| Molar Volume | 86.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 64.3±35.0 °C at 760 mmHg |
| Vapour Pressure: | 165.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.6±3.0 kJ/mol |
| Flash Point: | -7.3±25.9 °C |
| Index of Refraction: | 1.310 |
| Molar Refractivity: | 16.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 1.55 |
| ACD/BCF (pH 5.5): | 8.94 |
| ACD/KOC (pH 5.5): | 166.94 |
| ACD/LogD (pH 7.4): | 1.55 |
| ACD/BCF (pH 7.4): | 8.94 |
| ACD/KOC (pH 7.4): | 166.94 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 6.6±0.5 10-24cm3 |
| Surface Tension: | 18.3±3.0 dyne/cm |
| Molar Volume: | 86.4±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) = -0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 41.74 (Adapted Stein & Brown method) Melting Pt (deg C): -83.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 404 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.004e+005 log Kow used: -0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.014E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.06 (KowWin est) Log Kaw used: -1.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3892 Biowin2 (Non-Linear Model) : 0.0796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5211 (weeks-months) Biowin4 (Primary Survey Model) : 3.4026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4389 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4872 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): 5.36E+004 Pa (402 mm Hg) Log Koa (Koawin est ): 0.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-011 Octanol/air (Koa) model: 2.41E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-009 Mackay model : 4.48E-009 Octanol/air (Koa) model: 1.93E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.25E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.741 Log Koc: 0.989 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: -0.06 (estimated) Volatilization from Water: Henry LC: 0.00217 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485 hours Half-Life from Model Lake : 112.7 hours (4.696 days) Removal In Wastewater Treatment: Total removal: 47.39 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.06 percent Total to Air: 46.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 46.2 1e+005 1000 Water 47.3 900 1000 Soil 6.46 1.8e+003 1000 Sediment 0.0915 8.1e+003 0 Persistence Time: 182 hr
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