1-brom-4-methylpentan C6H13Br structure – Flashcards
Flashcard maker : Matthew Carle
| Molecular Formula | C6H13Br |
| Average mass | 165.071 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 147.5±0.0 °C at 760 mmHg |
| Flash Point | 40.1±10.4 °C |
| Molar Refractivity | 37.5±0.3 cm3 |
| Polarizability | 14.9±0.5 10-24cm3 |
| Surface Tension | 26.6±3.0 dyne/cm |
| Molar Volume | 141.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 147.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 5.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.9±3.0 kJ/mol |
| Flash Point: | 40.1±10.4 °C |
| Index of Refraction: | 1.445 |
| Molar Refractivity: | 37.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.62 |
| ACD/LogD (pH 5.5): | 3.32 |
| ACD/BCF (pH 5.5): | 195.99 |
| ACD/KOC (pH 5.5): | 1521.89 |
| ACD/LogD (pH 7.4): | 3.32 |
| ACD/BCF (pH 7.4): | 195.99 |
| ACD/KOC (pH 7.4): | 1521.89 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.9±0.5 10-24cm3 |
| Surface Tension: | 26.6±3.0 dyne/cm |
| Molar Volume: | 141.1±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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.56 (Adapted Stein & Brown method) Melting Pt (deg C): -53.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4 (Mean VP of Antoine & Grain methods) BP (exp database): 145 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 59.35 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-002 atm-m3/mole Group Method: 3.88E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.342E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: 0.156 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6228 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8633 (weeks ) Biowin4 (Primary Survey Model) : 3.6450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4162 Biowin6 (MITI Non-Linear Model): 0.1724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9481 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): 785 Pa (5.89 mm Hg) Log Koa (Koawin est ): 3.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.82E-009 Octanol/air (Koa) model: 6.22E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.38E-007 Mackay model : 3.06E-007 Octanol/air (Koa) model: 4.98E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9839 E-12 cm3/molecule-sec Half-Life = 2.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.22E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 Log Koc: 2.362 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.576E-009 L/mol-sec Kb Half-Life at pH 8: 1.394E+007 years Kb Half-Life at pH 7: 1.394E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.040 (BCF = 109.6) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.33 hours Half-Life from Model Lake : 122.2 hours (5.094 days) Removal In Wastewater Treatment: Total removal: 94.13 percent Total biodegradation: 0.05 percent Total sludge adsorption: 8.18 percent Total to Air: 85.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 20.2 51.5 1000 Water 38.6 360 1000 Soil 39.3 720 1000 Sediment 1.94 3.24e+003 0 Persistence Time: 160 hr
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