Perfluoro-n-heptane C7F16 structure – Flashcards
Flashcard maker : Richard Molina
Contents
| Molecular Formula | C7F16 |
| Average mass | 388.049 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 83.9±8.0 °C at 760 mmHg |
| Flash Point | 16.7±10.2 °C |
| Molar Refractivity | 36.9±0.3 cm3 |
| Polarizability | 14.6±0.5 10-24cm3 |
| Surface Tension | 11.7±3.0 dyne/cm |
| Molar Volume | 231.6±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: | 1.7±0.1 g/cm3 |
| Boiling Point: | 83.9±8.0 °C at 760 mmHg |
| Vapour Pressure: | 82.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.1±3.0 kJ/mol |
| Flash Point: | 16.7±10.2 °C |
| Index of Refraction: | 1.252 |
| Molar Refractivity: | 36.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.54 |
| ACD/LogD (pH 5.5): | 5.89 |
| ACD/BCF (pH 5.5): | 17766.85 |
| ACD/KOC (pH 5.5): | 38322.86 |
| ACD/LogD (pH 7.4): | 5.89 |
| ACD/BCF (pH 7.4): | 17766.85 |
| ACD/KOC (pH 7.4): | 38322.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.6±0.5 10-24cm3 |
| Surface Tension: | 11.7±3.0 dyne/cm |
| Molar Volume: | 231.6±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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 76.32 (Adapted Stein & Brown method) Melting Pt (deg C): -73.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 87.4 (Mean VP of Antoine & Grain methods) MP (exp database): -78 deg C BP (exp database): 82.5 deg C VP (exp database): 7.64E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0007116 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8846e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E+004 atm-m3/mole Group Method: 2.45E+005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.271E+004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.99 (KowWin est) Log Kaw used: 6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3977 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.2551 (recalcitrant) Biowin4 (Primary Survey Model) : 1.9719 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1738 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8351 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): 1.02E+004 Pa (76.4 mm Hg) Log Koa (Koawin est ): 0.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E-010 Octanol/air (Koa) model: 6.07E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-008 Mackay model : 2.36E-008 Octanol/air (Koa) model: 4.85E-011 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): 1.71E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.729E+005 Log Koc: 5.675 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 = 4.679 (BCF = 4.773e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 9.67E+004 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.01 hours Half-Life from Model Lake : 187.1 hours (7.796 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 100.00 percent Total biodegradation: 0.17 percent Total sludge adsorption: 59.74 percent Total to Air: 40.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 1e+005 1000 Water 1.41 4.32e+003 1000 Soil 0.0131 8.64e+003 1000 Sediment 97.4 3.89e+004 0 Persistence Time: 5.76e+003 hr
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