3-Bromoheptane C7H15Br structure – Flashcards
Flashcard maker : Alexandra Robertson
Contents
| Molecular Formula | C7H15Br |
| Average mass | 179.098 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 168.0±8.0 °C at 760 mmHg |
| Flash Point | 48.4±10.4 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 27.2±3.0 dyne/cm |
| Molar Volume | 157.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 168.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 2.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.8±3.0 kJ/mol |
| Flash Point: | 48.4±10.4 °C |
| Index of Refraction: | 1.448 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.15 |
| ACD/LogD (pH 5.5): | 3.99 |
| ACD/BCF (pH 5.5): | 640.13 |
| ACD/KOC (pH 5.5): | 3550.83 |
| ACD/LogD (pH 7.4): | 3.99 |
| ACD/BCF (pH 7.4): | 640.13 |
| ACD/KOC (pH 7.4): | 3550.83 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 27.2±3.0 dyne/cm |
| Molar Volume: | 157.6±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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 156.80 (Adapted Stein & Brown method) Melting Pt (deg C): -40.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 19.38 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-002 atm-m3/mole Group Method: 4.45E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.621E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: 0.279 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7245 Biowin2 (Non-Linear Model) : 0.1058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1307 (weeks ) Biowin4 (Primary Survey Model) : 3.8938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4239 Biowin6 (MITI Non-Linear Model): 0.1760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6564 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): 464 Pa (3.48 mm Hg) Log Koa (Koawin est ): 3.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E-009 Octanol/air (Koa) model: 1.45E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.34E-007 Mackay model : 5.17E-007 Octanol/air (Koa) model: 1.16E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6763 E-12 cm3/molecule-sec Half-Life = 2.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.75E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.781E-009 L/mol-sec Kb Half-Life at pH 8: 5.809E+006 years Kb Half-Life at pH 7: 5.809E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.418 (BCF = 261.7) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 0.0445 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.383 hours Half-Life from Model Lake : 127.3 hours (5.304 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.36 percent Total biodegradation: 0.08 percent Total sludge adsorption: 19.49 percent Total to Air: 75.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.4 54.9 1000 Water 26.8 360 1000 Soil 56 720 1000 Sediment 3.81 3.24e+003 0 Persistence Time: 229 hr
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