3-Bromocyclohexene C6H9Br structure – Flashcards
Flashcard maker : Lesly Ford
Contents
| Molecular Formula | C6H9Br |
| Average mass | 161.040 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 147.9±29.0 °C at 760 mmHg |
| Flash Point | 46.8±13.9 °C |
| Molar Refractivity | 35.1±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 35.8±3.0 dyne/cm |
| Molar Volume | 114.1±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 147.9±29.0 °C at 760 mmHg |
| Vapour Pressure: | 5.5±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.9±3.0 kJ/mol |
| Flash Point: | 46.8±13.9 °C |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 35.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.82 |
| ACD/LogD (pH 5.5): | 2.83 |
| ACD/BCF (pH 5.5): | 83.42 |
| ACD/KOC (pH 5.5): | 825.79 |
| ACD/LogD (pH 7.4): | 2.83 |
| ACD/BCF (pH 7.4): | 83.42 |
| ACD/KOC (pH 7.4): | 825.79 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 35.8±3.0 dyne/cm |
| Molar Volume: | 114.1±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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 160.69 (Adapted Stein & Brown method) Melting Pt (deg C): -33.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 117.9 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 433.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.733E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -0.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6247 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8722 (weeks ) Biowin4 (Primary Survey Model) : 3.6508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4138 Biowin6 (MITI Non-Linear Model): 0.1148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7275 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): 389 Pa (2.92 mm Hg) Log Koa (Koawin est ): 3.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-009 Octanol/air (Koa) model: 7.5E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.78E-007 Mackay model : 6.16E-007 Octanol/air (Koa) model: 6E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1585 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 4.47E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.788 (BCF = 61.31) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 0.0136 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.35 hours Half-Life from Model Lake : 121.1 hours (5.047 days) Removal In Wastewater Treatment: Total removal: 84.67 percent Total biodegradation: 0.05 percent Total sludge adsorption: 4.67 percent Total to Air: 79.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.762 1.04 1000 Water 43.2 360 1000 Soil 54.9 720 1000 Sediment 1.12 3.24e+003 0 Persistence Time: 144 hr
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