(E)-1-Chloro-2-fluoroethene C2H2ClF structure – Flashcards
Flashcard maker : Alice Rees
| Molecular Formula | C2H2ClF |
| Average mass | 80.489 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 10.5±0.0 °C at 760 mmHg |
| Flash Point | -75.6±5.9 °C |
| Molar Refractivity | 16.4±0.3 cm3 |
| Polarizability | 6.5±0.5 10-24cm3 |
| Surface Tension | 17.3±3.0 dyne/cm |
| Molar Volume | 72.0±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 10.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1264.2±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 24.8±3.0 kJ/mol |
| Flash Point: | -75.6±5.9 °C |
| Index of Refraction: | 1.373 |
| Molar Refractivity: | 16.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.48 |
| ACD/LogD (pH 5.5): | 1.47 |
| ACD/BCF (pH 5.5): | 7.77 |
| ACD/KOC (pH 5.5): | 150.98 |
| ACD/LogD (pH 7.4): | 1.47 |
| ACD/BCF (pH 7.4): | 7.77 |
| ACD/KOC (pH 7.4): | 150.98 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 6.5±0.5 10-24cm3 |
| Surface Tension: | 17.3±3.0 dyne/cm |
| Molar Volume: | 72.0±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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 17.03 (Adapted Stein & Brown method) Melting Pt (deg C): -119.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6281 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6069.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.50E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.281E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: 0.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5978 Biowin2 (Non-Linear Model) : 0.5032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8481 (weeks ) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5035 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6744 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): 1.33E+005 Pa (1E+003 mm Hg) Log Koa (Koawin est ): 0.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-011 Octanol/air (Koa) model: 2.45E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.13E-010 Mackay model : 1.8E-009 Octanol/air (Koa) model: 1.96E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4872 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 2.8224 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.300 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.790 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.005005 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.010010 E-17 cm3/molecule-sec [Trans-] Half-Life = 228.971 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 114.485 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.31E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.79 Log Koc: 1.641 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 = 0.488 (BCF = 3.077) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 0.085 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9217 hours (55.30 min) Half-Life from Model Lake : 85.28 hours (3.553 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.05 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.37 percent Total to Air: 96.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 43.5 101 1000 Water 55.2 360 1000 Soil 1.15 720 1000 Sediment 0.134 3.24e+003 0 Persistence Time: 112 hr
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