3,5-Bis(Trifluoromethyl)benzyl bromide C9H5BrF6 structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C9H5BrF6 |
| Average mass | 307.030 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 178.3±35.0 °C at 760 mmHg |
| Flash Point | 26.1±0.0 °C |
| Molar Refractivity | 48.9±0.3 cm3 |
| Polarizability | 19.4±0.5 10-24cm3 |
| Surface Tension | 23.8±3.0 dyne/cm |
| Molar Volume | 185.9±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: | 178.3±35.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.8±3.0 kJ/mol |
| Flash Point: | 26.1±0.0 °C |
| Index of Refraction: | 1.438 |
| Molar Refractivity: | 48.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.34 |
| ACD/LogD (pH 5.5): | 4.54 |
| ACD/BCF (pH 5.5): | 1655.15 |
| ACD/KOC (pH 5.5): | 7008.76 |
| ACD/LogD (pH 7.4): | 4.54 |
| ACD/BCF (pH 7.4): | 1655.15 |
| ACD/KOC (pH 7.4): | 7008.76 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.4±0.5 10-24cm3 |
| Surface Tension: | 23.8±3.0 dyne/cm |
| Molar Volume: | 185.9±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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.32 (Adapted Stein & Brown method) Melting Pt (deg C): 22.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.25 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.8718 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: 0.326 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4856 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8913 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0313 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9015 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): 30.7 Pa (0.23 mm Hg) Log Koa (Koawin est ): 4.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-008 Octanol/air (Koa) model: 7.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.53E-006 Mackay model : 7.83E-006 Octanol/air (Koa) model: 5.99E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3076 E-12 cm3/molecule-sec Half-Life = 34.776 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.637E+004 Log Koc: 4.421 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 = 3.004 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 0.0518 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808 hours Half-Life from Model Lake : 166.6 hours (6.944 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.89 percent Total biodegradation: 0.18 percent Total sludge adsorption: 45.96 percent Total to Air: 50.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.97 835 1000 Water 7.2 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 1.27e+003 hr
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