2,3-Dibromo-2,3-dimethylbutane C6H12Br2 structure – Flashcards
Flashcard maker : Ewan Tanner
Contents
| Molecular Formula | C6H12Br2 |
| Average mass | 243.967 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 179.1±8.0 °C at 760 mmHg |
| Flash Point | 56.3±17.7 °C |
| Molar Refractivity | 45.2±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 31.6±3.0 dyne/cm |
| Molar Volume | 154.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 179.1±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.8±3.0 kJ/mol |
| Flash Point: | 56.3±17.7 °C |
| Index of Refraction: | 1.499 |
| 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: | 3.47 |
| ACD/LogD (pH 5.5): | 3.30 |
| ACD/BCF (pH 5.5): | 188.41 |
| ACD/KOC (pH 5.5): | 1479.54 |
| ACD/LogD (pH 7.4): | 3.30 |
| ACD/BCF (pH 7.4): | 188.41 |
| ACD/KOC (pH 7.4): | 1479.54 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 31.6±3.0 dyne/cm |
| Molar Volume: | 154.0±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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 174.91 (Adapted Stein & Brown method) Melting Pt (deg C): -1.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.93 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.365E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -0.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1712 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2937 (weeks-months) Biowin4 (Primary Survey Model) : 3.2596 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3167 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5675 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): 204 Pa (1.53 mm Hg) Log Koa (Koawin est ): 4.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-008 Octanol/air (Koa) model: 8.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.31E-007 Mackay model : 1.18E-006 Octanol/air (Koa) model: 6.7E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5440 E-12 cm3/molecule-sec Half-Life = 19.662 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.7 Log Koc: 2.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.023E-012 L/mol-sec Kb Half-Life at pH 8: 5.459E+009 years Kb Half-Life at pH 7: 5.459E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.190 (BCF = 154.8) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 0.00403 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.821 hours Half-Life from Model Lake : 150.8 hours (6.285 days) Removal In Wastewater Treatment: Total removal: 66.60 percent Total biodegradation: 0.13 percent Total sludge adsorption: 14.70 percent Total to Air: 51.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.11 472 1000 Water 12.8 900 1000 Soil 76.4 1.8e+003 1000 Sediment 1.67 8.1e+003 0 Persistence Time: 638 hr
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