UNII:PUE9VR0TBW C8H8Br2 structure – Flashcards
Flashcard maker : Robert Lollar
Contents
| Molecular Formula | C8H8Br2 |
| Average mass | 263.957 Da |
| Density | 1.8±0.1 g/cm3 |
| Boiling Point | 269.8±0.0 °C at 760 mmHg |
| Flash Point | 116.5±21.0 °C |
| Molar Refractivity | 51.3±0.3 cm3 |
| Polarizability | 20.3±0.5 10-24cm3 |
| Surface Tension | 45.0±3.0 dyne/cm |
| Molar Volume | 149.4±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: | 1.8±0.1 g/cm3 |
| Boiling Point: | 269.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±3.0 kJ/mol |
| Flash Point: | 116.5±21.0 °C |
| Index of Refraction: | 1.602 |
| Molar Refractivity: | 51.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.68 |
| ACD/LogD (pH 5.5): | 3.85 |
| ACD/BCF (pH 5.5): | 497.07 |
| ACD/KOC (pH 5.5): | 2962.77 |
| ACD/LogD (pH 7.4): | 3.85 |
| ACD/BCF (pH 7.4): | 497.07 |
| ACD/KOC (pH 7.4): | 2962.77 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 20.3±0.5 10-24cm3 |
| Surface Tension: | 45.0±3.0 dyne/cm |
| Molar Volume: | 149.4±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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.84 (Adapted Stein & Brown method) Melting Pt (deg C): 38.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00461 (Modified Grain method) MP (exp database): 75 deg C BP (exp database): 133 @ 19 mm Hg deg C VP (exp database): 1.06E-02 mm Hg at 25 deg C Subcooled liquid VP: 0.0331 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.25 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.050E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -2.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6576 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6958 (weeks-months) Biowin4 (Primary Survey Model) : 3.5426 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2011 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3544 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): 4.41 Pa (0.0331 mm Hg) Log Koa (Koawin est ): 6.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E-007 Octanol/air (Koa) model: 2.49E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.46E-005 Mackay model : 5.44E-005 Octanol/air (Koa) model: 2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3811 E-12 cm3/molecule-sec Half-Life = 4.492 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 2.107 (BCF = 127.8) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 0.000105 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.72 hours Half-Life from Model Lake : 253.1 hours (10.55 days) Removal In Wastewater Treatment: Total removal: 20.54 percent Total biodegradation: 0.20 percent Total sludge adsorption: 16.04 percent Total to Air: 4.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.62 108 1000 Water 13.6 900 1000 Soil 82.4 1.8e+003 1000 Sediment 1.37 8.1e+003 0 Persistence Time: 1.01e+003 hr
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