4-Bromo-1-butanol C4H9BrO structure – Flashcards
Flashcard maker : Alicia Bennett
Contents
| Molecular Formula | C4H9BrO |
| Average mass | 153.018 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 190.9±23.0 °C at 760 mmHg |
| Flash Point | 92.1±12.3 °C |
| Molar Refractivity | 29.8±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 37.3±3.0 dyne/cm |
| Molar Volume | 105.3±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 190.9±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.7±6.0 kJ/mol |
| Flash Point: | 92.1±12.3 °C |
| Index of Refraction: | 1.479 |
| Molar Refractivity: | 29.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.81 |
| ACD/LogD (pH 5.5): | 1.09 |
| ACD/BCF (pH 5.5): | 3.93 |
| ACD/KOC (pH 5.5): | 92.74 |
| ACD/LogD (pH 7.4): | 1.09 |
| ACD/BCF (pH 7.4): | 3.93 |
| ACD/KOC (pH 7.4): | 92.74 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 37.3±3.0 dyne/cm |
| Molar Volume: | 105.3±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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.33 (Adapted Stein & Brown method) Melting Pt (deg C): -11.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.177 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.318e+004 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-007 atm-m3/mole Group Method: 1.86E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.537E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -4.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7873 Biowin2 (Non-Linear Model) : 0.0766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0499 (weeks ) Biowin4 (Primary Survey Model) : 3.7918 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7125 Biowin6 (MITI Non-Linear Model): 0.5681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4319 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): 21.1 Pa (0.158 mm Hg) Log Koa (Koawin est ): 5.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-007 Octanol/air (Koa) model: 1.25E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-006 Mackay model : 1.14E-005 Octanol/air (Koa) model: 1E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4240 E-12 cm3/molecule-sec Half-Life = 1.665 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.980 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.506 Log Koc: 0.654 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 = 0.212 (BCF = 1.63) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.86E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3895 hours (162.3 days) Half-Life from Model Lake : 4.26E+004 hours (1775 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.88 40 1000 Water 37.7 360 1000 Soil 60.4 720 1000 Sediment 0.0788 3.24e+003 0 Persistence Time: 455 hr
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