2-Bromostyrene C8H7Br structure – Flashcards
Flashcard maker : Maxim Beck
Contents
| Molecular Formula | C8H7Br |
| Average mass | 183.045 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 209.9±9.0 °C at 760 mmHg |
| Flash Point | 86.1±0.0 °C |
| Molar Refractivity | 44.9±0.3 cm3 |
| Polarizability | 17.8±0.5 10-24cm3 |
| Surface Tension | 36.2±3.0 dyne/cm |
| Molar Volume | 131.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 209.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.8±3.0 kJ/mol |
| Flash Point: | 86.1±0.0 °C |
| Index of Refraction: | 1.598 |
| Molar Refractivity: | 44.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.47 |
| ACD/LogD (pH 5.5): | 3.65 |
| ACD/BCF (pH 5.5): | 349.19 |
| ACD/KOC (pH 5.5): | 2301.05 |
| ACD/LogD (pH 7.4): | 3.65 |
| ACD/BCF (pH 7.4): | 349.19 |
| ACD/KOC (pH 7.4): | 2301.05 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.8±0.5 10-24cm3 |
| Surface Tension: | 36.2±3.0 dyne/cm |
| Molar Volume: | 131.6±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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.22 (Adapted Stein & Brown method) Melting Pt (deg C): 4.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods) MP (exp database): -52.5 deg C BP (exp database): 209.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.16 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-003 atm-m3/mole Group Method: 1.17E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.755E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -1.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5501 Biowin2 (Non-Linear Model) : 0.2195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6587 (weeks-months) Biowin4 (Primary Survey Model) : 3.4301 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3858 Biowin6 (MITI Non-Linear Model): 0.3339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2338 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): 27.9 Pa (0.209 mm Hg) Log Koa (Koawin est ): 5.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-007 Octanol/air (Koa) model: 3.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-006 Mackay model : 8.61E-006 Octanol/air (Koa) model: 2.63E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4540 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.675 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 856.1 Log Koc: 2.933 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 = 2.214 (BCF = 163.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.058 hours Half-Life from Model Lake : 135.9 hours (5.662 days) Removal In Wastewater Treatment: Total removal: 44.64 percent Total biodegradation: 0.19 percent Total sludge adsorption: 18.07 percent Total to Air: 26.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.512 5.46 1000 Water 10.8 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 813 hr
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