3-Chloro-1,1,2,3,3-pentafluoro-1-propene C3ClF5 structure – Flashcards
Flashcard maker : Andrew Hubbs
Contents
| Molecular Formula | C3ClF5 |
| Average mass | 166.477 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 6.1±35.0 °C at 760 mmHg |
| Flash Point | -47.5±19.4 °C |
| Molar Refractivity | 21.3±0.3 cm3 |
| Polarizability | 8.5±0.5 10-24cm3 |
| Surface Tension | 13.9±3.0 dyne/cm |
| Molar Volume | 109.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 6.1±35.0 °C at 760 mmHg |
| Vapour Pressure: | 1472.9±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 24.4±3.0 kJ/mol |
| Flash Point: | -47.5±19.4 °C |
| Index of Refraction: | 1.312 |
| Molar Refractivity: | 21.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 2.51 |
| ACD/BCF (pH 5.5): | 47.75 |
| ACD/KOC (pH 5.5): | 553.91 |
| ACD/LogD (pH 7.4): | 2.51 |
| ACD/BCF (pH 7.4): | 47.75 |
| ACD/KOC (pH 7.4): | 553.91 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 8.5±0.5 10-24cm3 |
| Surface Tension: | 13.9±3.0 dyne/cm |
| Molar Volume: | 109.9±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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 15.28 (Adapted Stein & Brown method) Melting Pt (deg C): -126.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 530.9 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 829.48 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 : 9.45E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.136E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: 1.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3730 Biowin2 (Non-Linear Model) : 0.0506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4460 (weeks-months) Biowin4 (Primary Survey Model) : 3.3535 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3725 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): 1.44E+005 Pa (1.08E+003 mm Hg) Log Koa (Koawin est ): 0.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-011 Octanol/air (Koa) model: 1.75E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.53E-010 Mackay model : 1.67E-009 Octanol/air (Koa) model: 1.4E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7742 E-12 cm3/molecule-sec Half-Life = 13.815 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.011200 E-17 cm3/molecule-sec Half-Life = 102.321 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.21E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 470.8 Log Koc: 2.673 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 = 1.176 (BCF = 14.99) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 0.945 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317 hours Half-Life from Model Lake : 122.6 hours (5.107 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.73 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.89 percent Total to Air: 98.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 46.7 292 1000 Water 52.3 900 1000 Soil 0.625 1.8e+003 1000 Sediment 0.385 8.1e+003 0 Persistence Time: 149 hr
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