Bromostyrene C8H7Br structure – Flashcards
Flashcard maker : Kieran Carr
Contents
| Molecular Formula | C8H7Br |
| Average mass | 183.045 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 220.9±9.0 °C at 760 mmHg |
| Flash Point | 101.7±0.0 °C |
| Molar Refractivity | 45.2±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 41.5±3.0 dyne/cm |
| Molar Volume | 127.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 220.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.9±3.0 kJ/mol |
| Flash Point: | 101.7±0.0 °C |
| Index of Refraction: | 1.630 |
| Molar Refractivity: | 45.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.99 |
| ACD/LogD (pH 5.5): | 3.09 |
| ACD/BCF (pH 5.5): | 130.43 |
| ACD/KOC (pH 5.5): | 1137.09 |
| ACD/LogD (pH 7.4): | 3.09 |
| ACD/BCF (pH 7.4): | 130.43 |
| ACD/KOC (pH 7.4): | 1137.09 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 41.5±3.0 dyne/cm |
| Molar Volume: | 127.1±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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.18 (Adapted Stein & Brown method) Melting Pt (deg C): 1.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.123 (Mean VP of Antoine & Grain methods) MP (exp database): 7 deg C BP (exp database): 112 @ 20 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 107.9 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.2 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 : 5.51E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.746E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -1.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7423 Biowin2 (Non-Linear Model) : 0.0967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8456 (weeks ) Biowin4 (Primary Survey Model) : 3.6239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3178 Biowin6 (MITI Non-Linear Model): 0.0656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7892 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): 15.3 Pa (0.115 mm Hg) Log Koa (Koawin est ): 4.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-007 Octanol/air (Koa) model: 1.54E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.07E-006 Mackay model : 1.57E-005 Octanol/air (Koa) model: 1.23E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.4972 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 18.4732 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 7.780 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.147000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.294000 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.796 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.898 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.728 (BCF = 53.48) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 0.000551 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.818 hours Half-Life from Model Lake : 144.2 hours (6.008 days) Removal In Wastewater Treatment: Total removal: 24.76 percent Total biodegradation: 0.12 percent Total sludge adsorption: 6.34 percent Total to Air: 18.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.31 14.4 1000 Water 19.4 360 1000 Soil 77.8 720 1000 Sediment 0.431 3.24e+003 0 Persistence Time: 375 hr
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