1-Bromo-5-fluoropentane C5H10BrF structure – Flashcards
Flashcard maker : Lewis Edwards
| Molecular Formula | C5H10BrF |
| Average mass | 169.035 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 162.0±0.0 °C at 760 mmHg |
| Flash Point | 50.1±13.3 °C |
| Molar Refractivity | 33.1±0.3 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 25.9±3.0 dyne/cm |
| Molar Volume | 129.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 162.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.2±3.0 kJ/mol |
| Flash Point: | 50.1±13.3 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 33.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.50 |
| ACD/LogD (pH 5.5): | 2.46 |
| ACD/BCF (pH 5.5): | 43.90 |
| ACD/KOC (pH 5.5): | 521.58 |
| ACD/LogD (pH 7.4): | 2.46 |
| ACD/BCF (pH 7.4): | 43.90 |
| ACD/KOC (pH 7.4): | 521.58 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 25.9±3.0 dyne/cm |
| Molar Volume: | 129.7±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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 127.73 (Adapted Stein & Brown method) Melting Pt (deg C): -52.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 145.3 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: 0.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6209 Biowin2 (Non-Linear Model) : 0.0211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8546 (weeks ) Biowin4 (Primary Survey Model) : 3.6392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5705 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3251 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): 1.68E+003 Pa (12.6 mm Hg) Log Koa (Koawin est ): 2.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-009 Octanol/air (Koa) model: 1.37E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.45E-008 Mackay model : 1.43E-007 Octanol/air (Koa) model: 1.1E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0719 E-12 cm3/molecule-sec Half-Life = 3.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.250E-009 L/mol-sec Kb Half-Life at pH 8: 3.514E+006 years Kb Half-Life at pH 7: 3.514E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.672 (BCF = 47.04) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 0.0525 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.341 hours Half-Life from Model Lake : 123.6 hours (5.152 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.40 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.12 percent Total to Air: 92.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 35 83.6 1000 Water 49.2 360 1000 Soil 14.8 720 1000 Sediment 0.957 3.24e+003 0 Persistence Time: 125 hr
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