1-Bromo-3-ethylbenzene C8H9Br structure – Flashcards
Flashcard maker : Collin Foley
| Molecular Formula | C8H9Br |
| Average mass | 185.061 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 204.6±9.0 °C at 760 mmHg |
| Flash Point | 71.2±9.3 °C |
| Molar Refractivity | 43.5±0.3 cm3 |
| Polarizability | 17.2±0.5 10-24cm3 |
| Surface Tension | 34.0±3.0 dyne/cm |
| Molar Volume | 138.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 204.6±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.3±3.0 kJ/mol |
| Flash Point: | 71.2±9.3 °C |
| Index of Refraction: | 1.541 |
| Molar Refractivity: | 43.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.98 |
| ACD/LogD (pH 5.5): | 3.69 |
| ACD/BCF (pH 5.5): | 375.03 |
| ACD/KOC (pH 5.5): | 2421.69 |
| ACD/LogD (pH 7.4): | 3.69 |
| ACD/BCF (pH 7.4): | 375.03 |
| ACD/KOC (pH 7.4): | 2421.69 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.2±0.5 10-24cm3 |
| Surface Tension: | 34.0±3.0 dyne/cm |
| Molar Volume: | 138.4±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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.70 (Adapted Stein & Brown method) Melting Pt (deg C): 5.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.29 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-003 atm-m3/mole Group Method: 3.70E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.137E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -0.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6038 Biowin2 (Non-Linear Model) : 0.3274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5794 (weeks-months) Biowin4 (Primary Survey Model) : 3.3587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3059 Biowin6 (MITI Non-Linear Model): 0.2810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2530 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): 36.7 Pa (0.275 mm Hg) Log Koa (Koawin est ): 4.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E-008 Octanol/air (Koa) model: 1.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.96E-006 Mackay model : 6.55E-006 Octanol/air (Koa) model: 1.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1513 E-12 cm3/molecule-sec Half-Life = 2.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.75E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 Log Koc: 2.924 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 = 2.319 (BCF = 208.7) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.603 hours Half-Life from Model Lake : 131.6 hours (5.482 days) Removal In Wastewater Treatment: Total removal: 66.92 percent Total biodegradation: 0.16 percent Total sludge adsorption: 20.01 percent Total to Air: 46.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.18 61.8 1000 Water 11.5 900 1000 Soil 82.1 1.8e+003 1000 Sediment 2.24 8.1e+003 0 Persistence Time: 711 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
