2-Bromocyclohexanone C6H9BrO structure – Flashcards
Flashcard maker : Ruth Blanco
Contents
| Molecular Formula | C6H9BrO |
| Average mass | 177.039 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 210.5±33.0 °C at 760 mmHg |
| Flash Point | 83.7±12.7 °C |
| Molar Refractivity | 35.6±0.3 cm3 |
| Polarizability | 14.1±0.5 10-24cm3 |
| Surface Tension | 40.9±3.0 dyne/cm |
| Molar Volume | 117.3±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 210.5±33.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.7±3.0 kJ/mol |
| Flash Point: | 83.7±12.7 °C |
| Index of Refraction: | 1.519 |
| Molar Refractivity: | 35.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.05 |
| ACD/LogD (pH 5.5): | 1.23 |
| ACD/BCF (pH 5.5): | 5.03 |
| ACD/KOC (pH 5.5): | 110.56 |
| ACD/LogD (pH 7.4): | 1.23 |
| ACD/BCF (pH 7.4): | 5.03 |
| ACD/KOC (pH 7.4): | 110.56 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 14.1±0.5 10-24cm3 |
| Surface Tension: | 40.9±3.0 dyne/cm |
| Molar Volume: | 117.3±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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method) Melting Pt (deg C): 15.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.245 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3657 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.561E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -3.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6239 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8144 (weeks ) Biowin4 (Primary Survey Model) : 3.6055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4913 Biowin6 (MITI Non-Linear Model): 0.1837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3627 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): 30.4 Pa (0.228 mm Hg) Log Koa (Koawin est ): 5.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-008 Octanol/air (Koa) model: 2.56E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-006 Mackay model : 7.89E-006 Octanol/air (Koa) model: 2.05E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8175 E-12 cm3/molecule-sec Half-Life = 0.989 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.865 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.05 Log Koc: 1.399 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 = 0.375 (BCF = 2.371) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 5.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 133.6 hours (5.567 days) Half-Life from Model Lake : 1569 hours (65.38 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.47 23.7 1000 Water 39.3 360 1000 Soil 58.2 720 1000 Sediment 0.0889 3.24e+003 0 Persistence Time: 373 hr
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