2-Fluorobiphenyl C12H9F structure – Flashcards
Flashcard maker : August Dunbar
Contents
| Molecular Formula | C12H9F |
| Average mass | 172.198 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 248.0±0.0 °C at 760 mmHg |
| Flash Point | 94.4±5.9 °C |
| Molar Refractivity | 50.8±0.3 cm3 |
| Polarizability | 20.2±0.5 10-24cm3 |
| Surface Tension | 35.4±3.0 dyne/cm |
| Molar Volume | 158.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 248.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.6±3.0 kJ/mol |
| Flash Point: | 94.4±5.9 °C |
| Index of Refraction: | 1.553 |
| Molar Refractivity: | 50.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.48 |
| ACD/LogD (pH 5.5): | 4.05 |
| ACD/BCF (pH 5.5): | 699.17 |
| ACD/KOC (pH 5.5): | 3782.28 |
| ACD/LogD (pH 7.4): | 4.05 |
| ACD/BCF (pH 7.4): | 699.17 |
| ACD/KOC (pH 7.4): | 3782.28 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 20.2±0.5 10-24cm3 |
| Surface Tension: | 35.4±3.0 dyne/cm |
| Molar Volume: | 158.9±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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.75 (Adapted Stein & Brown method) Melting Pt (deg C): 30.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0103 (Modified Grain method) MP (exp database): 73.5 deg C BP (exp database): 248 deg C Subcooled liquid VP: 0.0295 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.05 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-004 atm-m3/mole Group Method: 1.20E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.316E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -1.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0163 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4337 (weeks-months) Biowin4 (Primary Survey Model) : 3.6176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2912 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1954 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): 3.93 Pa (0.0295 mm Hg) Log Koa (Koawin est ): 5.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E-007 Octanol/air (Koa) model: 1.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.75E-005 Mackay model : 6.1E-005 Octanol/air (Koa) model: 9.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2406 E-12 cm3/molecule-sec Half-Life = 2.522 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.267 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.43E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+004 Log Koc: 4.014 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 = 2.347 (BCF = 222.4) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.979 hours Half-Life from Model Lake : 131.6 hours (5.484 days) Removal In Wastewater Treatment: Total removal: 49.17 percent Total biodegradation: 0.23 percent Total sludge adsorption: 24.41 percent Total to Air: 24.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.91 60.5 1000 Water 9.88 900 1000 Soil 85.1 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 886 hr
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