Hexafluoroisopropanol C3H2F6O structure – Flashcards
Flashcard maker : Sienna Rogers
Contents
| Molecular Formula | C3H2F6O |
| Average mass | 168.038 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 59.0±0.0 °C at 760 mmHg |
| Flash Point | -2.0±25.9 °C |
| Molar Refractivity | 18.4±0.3 cm3 |
| Polarizability | 7.3±0.5 10-24cm3 |
| Surface Tension | 14.7±3.0 dyne/cm |
| Molar Volume | 108.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 59.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 159.1±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.2±6.0 kJ/mol |
| Flash Point: | -2.0±25.9 °C |
| Index of Refraction: | 1.269 |
| Molar Refractivity: | 18.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.91 |
| ACD/LogD (pH 5.5): | 1.52 |
| ACD/BCF (pH 5.5): | 8.43 |
| ACD/KOC (pH 5.5): | 160.13 |
| ACD/LogD (pH 7.4): | 1.52 |
| ACD/BCF (pH 7.4): | 8.40 |
| ACD/KOC (pH 7.4): | 159.43 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 7.3±0.5 10-24cm3 |
| Surface Tension: | 14.7±3.0 dyne/cm |
| Molar Volume: | 108.7±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) = 1.11 Log Kow (Exper. database match) = 1.66 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 30.46 (Adapted Stein & Brown method) Melting Pt (deg C): -95.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 156 (Mean VP of Antoine & Grain methods) MP (exp database): -4 deg C BP (exp database): 59 deg C VP (exp database): 1.59E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7770 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3133.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-004 atm-m3/mole Group Method: 6.58E-005 atm-m3/mole Exper Database: 4.25E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.439E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -2.760 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2146 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9619 (months ) Biowin4 (Primary Survey Model) : 3.1859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4270 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8030 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): 2.12E+004 Pa (159 mm Hg) Log Koa (Koawin est ): 4.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-010 Octanol/air (Koa) model: 6.46E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.11E-009 Mackay model : 1.13E-008 Octanol/air (Koa) model: 5.17E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1742 E-12 cm3/molecule-sec Half-Life = 61.391 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.22E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.58 Log Koc: 1.313 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 4.25E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 19.18 hours Half-Life from Model Lake : 317.9 hours (13.25 days) Removal In Wastewater Treatment: Total removal: 4.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 2.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.35 9.95e+003 1000 Water 37.3 1.44e+003 1000 Soil 55.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 701 hr
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