1-Bromocyclohexene C6H9Br structure – Flashcards
Flashcard maker : Marlon Riddle
| Molecular Formula | C6H9Br |
| Average mass | 161.040 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 165.2±19.0 °C at 760 mmHg |
| Flash Point | 58.2±15.9 °C |
| Molar Refractivity | 35.1±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 37.5±3.0 dyne/cm |
| Molar Volume | 112.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 165.2±19.0 °C at 760 mmHg |
| Vapour Pressure: | 2.5±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.5±3.0 kJ/mol |
| Flash Point: | 58.2±15.9 °C |
| Index of Refraction: | 1.538 |
| 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: | 3.25 |
| ACD/LogD (pH 5.5): | 3.08 |
| ACD/BCF (pH 5.5): | 129.59 |
| ACD/KOC (pH 5.5): | 1131.87 |
| ACD/LogD (pH 7.4): | 3.08 |
| ACD/BCF (pH 7.4): | 129.59 |
| ACD/KOC (pH 7.4): | 1131.87 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 37.5±3.0 dyne/cm |
| Molar Volume: | 112.1±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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.08 (Adapted Stein & Brown method) Melting Pt (deg C): -24.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 92.54 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 963.72 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 : 2.35E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.999E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -0.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.367 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) : 0.4149 Biowin6 (MITI Non-Linear Model): 0.1538 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6416 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): 319 Pa (2.39 mm Hg) Log Koa (Koawin est ): 3.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-009 Octanol/air (Koa) model: 5.71E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.4E-007 Mackay model : 7.53E-007 Octanol/air (Koa) model: 4.57E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7177 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.035125 E-17 cm3/molecule-sec Half-Life = 1.107 Days (at 7E11 mol/cm3) Half-Life = 26.571 Hrs Fraction sorbed to airborne particulates (phi): 5.47E-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 = 1.883 (BCF = 76.3) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 0.0235 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327 hours Half-Life from Model Lake : 120.9 hours (5.037 days) Removal In Wastewater Treatment: Total removal: 90.52 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.59 percent Total to Air: 84.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.08 6.87 1000 Water 46 360 1000 Soil 47.4 720 1000 Sediment 1.51 3.24e+003 0 Persistence Time: 134 hr
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