1-Bromooctane C8H17Br structure – Flashcards
Flashcard maker : Sarah Taylor
Contents
| Molecular Formula | C8H17Br |
| Average mass | 193.125 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 200.9±3.0 °C at 760 mmHg |
| Flash Point | 78.3±0.0 °C |
| Molar Refractivity | 46.8±0.3 cm3 |
| Polarizability | 18.6±0.5 10-24cm3 |
| Surface Tension | 28.8±3.0 dyne/cm |
| Molar Volume | 173.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 200.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.5±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.9±3.0 kJ/mol |
| Flash Point: | 78.3±0.0 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 46.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.87 |
| ACD/LogD (pH 5.5): | 4.81 |
| ACD/BCF (pH 5.5): | 2662.65 |
| ACD/KOC (pH 5.5): | 9849.98 |
| ACD/LogD (pH 7.4): | 4.81 |
| ACD/BCF (pH 7.4): | 2662.65 |
| ACD/KOC (pH 7.4): | 9849.98 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 18.6±0.5 10-24cm3 |
| Surface Tension: | 28.8±3.0 dyne/cm |
| Molar Volume: | 173.8±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) = 4.61 Log Kow (Exper. database match) = 4.89 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.55 (Adapted Stein & Brown method) Melting Pt (deg C): -17.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.518 (Mean VP of Antoine & Grain methods) MP (exp database): -55 deg C BP (exp database): 200 deg C VP (exp database): 3.82E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.161 log Kow used: 4.89 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.67 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6883 mg/L Wat Sol (Exper. database match) = 1.67 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-002 atm-m3/mole Group Method: 6.43E-002 atm-m3/mole Exper Database: 5.81E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.164E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (exp database) Log Kaw used: 0.376 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7179 Biowin2 (Non-Linear Model) : 0.0884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0997 (weeks ) Biowin4 (Primary Survey Model) : 3.8735 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5807 Biowin6 (MITI Non-Linear Model): 0.3589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9798 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 50.9 Pa (0.382 mm Hg) Log Koa (Koawin est ): 4.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-008 Octanol/air (Koa) model: 8.02E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.13E-006 Mackay model : 4.71E-006 Octanol/air (Koa) model: 6.41E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8184 E-12 cm3/molecule-sec Half-Life = 1.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.42E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.176E-009 L/mol-sec Kb Half-Life at pH 8: 6.915E+006 years Kb Half-Life at pH 7: 6.915E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.065 (BCF = 116.2) log Kow used: 4.89 (expkow database) Volatilization from Water: Henry LC: 0.0581 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.432 hours Half-Life from Model Lake : 132.2 hours (5.506 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.24 percent Total biodegradation: 0.19 percent Total sludge adsorption: 48.18 percent Total to Air: 48.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.54 32.8 1000 Water 15.3 360 1000 Soil 66.3 720 1000 Sediment 13.8 3.24e+003 0 Persistence Time: 395 hr
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