bromopentane C5H11Br structure – Flashcards
Flashcard maker : August Dunbar
Contents
| Molecular Formula | C5H11Br |
| Average mass | 151.045 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 129.3±3.0 °C at 760 mmHg |
| Flash Point | 31.1±0.0 °C |
| Molar Refractivity | 32.9±0.3 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 27.0±3.0 dyne/cm |
| Molar Volume | 124.3±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 129.3±3.0 °C at 760 mmHg |
| Vapour Pressure: | 12.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.2±3.0 kJ/mol |
| Flash Point: | 31.1±0.0 °C |
| Index of Refraction: | 1.443 |
| Molar Refractivity: | 32.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.27 |
| ACD/LogD (pH 5.5): | 3.42 |
| ACD/BCF (pH 5.5): | 234.37 |
| ACD/KOC (pH 5.5): | 1729.72 |
| ACD/LogD (pH 7.4): | 3.42 |
| ACD/BCF (pH 7.4): | 234.37 |
| ACD/KOC (pH 7.4): | 1729.72 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 27.0±3.0 dyne/cm |
| Molar Volume: | 124.3±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) = 3.14 Log Kow (Exper. database match) = 3.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.48 (Adapted Stein & Brown method) Melting Pt (deg C): -53.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 12.4 (Mean VP of Antoine & Grain methods) MP (exp database): -95 deg C BP (exp database): 129.8 deg C VP (exp database): 1.26E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 99.43 log Kow used: 3.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 127 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 245.56 mg/L Wat Sol (Exper. database match) = 127.00 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 : 2.64E-002 atm-m3/mole Group Method: 2.28E-002 atm-m3/mole Exper Database: 1.97E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.479E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (exp database) Log Kaw used: -0.094 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7379 Biowin2 (Non-Linear Model) : 0.1499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1927 (weeks ) Biowin4 (Primary Survey Model) : 3.9343 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5576 Biowin6 (MITI Non-Linear Model): 0.3422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9018 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): 1.68E+003 Pa (12.6 mm Hg) Log Koa (Koawin est ): 3.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-009 Octanol/air (Koa) model: 7.14E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.45E-008 Mackay model : 1.43E-007 Octanol/air (Koa) model: 5.72E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5793 E-12 cm3/molecule-sec Half-Life = 2.988 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 1.895 (BCF = 78.51) log Kow used: 3.37 (expkow database) Volatilization from Water: Henry LC: 0.0197 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.291 hours Half-Life from Model Lake : 117.1 hours (4.881 days) Removal In Wastewater Treatment: Total removal: 88.94 percent Total biodegradation: 0.05 percent Total sludge adsorption: 5.91 percent Total to Air: 82.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.4 64.8 1000 Water 35.2 360 1000 Soil 43.2 720 1000 Sediment 1.2 3.24e+003 0 Persistence Time: 176 hr
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