3-Bromopentane C5H11Br structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C5H11Br |
| Average mass | 151.045 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 118.3±8.0 °C at 760 mmHg |
| Flash Point | 31.3±10.4 °C |
| Molar Refractivity | 32.9±0.3 cm3 |
| Polarizability | 13.0±0.5 10-24cm3 |
| Surface Tension | 25.7±3.0 dyne/cm |
| Molar Volume | 124.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 118.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 20.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.2±3.0 kJ/mol |
| Flash Point: | 31.3±10.4 °C |
| Index of Refraction: | 1.441 |
| Molar Refractivity: | 32.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 2.86 |
| ACD/BCF (pH 5.5): | 87.47 |
| ACD/KOC (pH 5.5): | 854.30 |
| ACD/LogD (pH 7.4): | 2.86 |
| ACD/BCF (pH 7.4): | 87.47 |
| ACD/KOC (pH 7.4): | 854.30 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.0±0.5 10-24cm3 |
| Surface Tension: | 25.7±3.0 dyne/cm |
| Molar Volume: | 124.6±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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 111.42 (Adapted Stein & Brown method) Melting Pt (deg C): -65.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.9 (Mean VP of Antoine & Grain methods) MP (exp database): -126.2 deg C BP (exp database): 118.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 180.4 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 411.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-002 atm-m3/mole Group Method: 2.23E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.192E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: 0.033 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6295 Biowin2 (Non-Linear Model) : 0.0271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8943 (weeks ) Biowin4 (Primary Survey Model) : 3.6652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4085 Biowin6 (MITI Non-Linear Model): 0.1690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9222 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): 2.49E+003 Pa (18.7 mm Hg) Log Koa (Koawin est ): 3.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-009 Octanol/air (Koa) model: 2.67E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.35E-008 Mackay model : 9.63E-008 Octanol/air (Koa) model: 2.14E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0156 E-12 cm3/molecule-sec Half-Life = 5.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.99E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.8 Log Koc: 2.117 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 = 1.662 (BCF = 45.87) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.286 hours Half-Life from Model Lake : 117.1 hours (4.879 days) Removal In Wastewater Treatment: Total removal: 89.87 percent Total biodegradation: 0.04 percent Total sludge adsorption: 3.25 percent Total to Air: 86.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 33.1 127 1000 Water 40.5 360 1000 Soil 25.6 720 1000 Sediment 0.773 3.24e+003 0 Persistence Time: 153 hr
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