bromoheptane C7H15Br structure – Flashcards
Flashcard maker : Jamie Hutchinson
Contents
| Molecular Formula | C7H15Br |
| Average mass | 179.098 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 178.7±3.0 °C at 760 mmHg |
| Flash Point | 60.6±0.0 °C |
| Molar Refractivity | 42.2±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 28.3±3.0 dyne/cm |
| Molar Volume | 157.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 178.7±3.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.8±3.0 kJ/mol |
| Flash Point: | 60.6±0.0 °C |
| Index of Refraction: | 1.449 |
| Molar Refractivity: | 42.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.34 |
| ACD/LogD (pH 5.5): | 4.42 |
| ACD/BCF (pH 5.5): | 1336.01 |
| ACD/KOC (pH 5.5): | 6012.48 |
| ACD/LogD (pH 7.4): | 4.42 |
| ACD/BCF (pH 7.4): | 1336.01 |
| ACD/KOC (pH 7.4): | 6012.48 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 28.3±3.0 dyne/cm |
| Molar Volume: | 157.3±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) = 4.12 Log Kow (Exper. database match) = 4.36 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.76 (Adapted Stein & Brown method) Melting Pt (deg C): -29.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38 (Mean VP of Antoine & Grain methods) MP (exp database): -58 deg C BP (exp database): 179 deg C VP (exp database): 1.27E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.51 log Kow used: 4.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.64 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.553 mg/L Wat Sol (Exper. database match) = 6.64 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 : 4.65E-002 atm-m3/mole Group Method: 4.55E-002 atm-m3/mole Exper Database: 4.51E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.094E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (exp database) Log Kaw used: 0.266 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7245 Biowin2 (Non-Linear Model) : 0.1058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1307 (weeks ) Biowin4 (Primary Survey Model) : 3.8938 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5730 Biowin6 (MITI Non-Linear Model): 0.3533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9538 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): 169 Pa (1.27 mm Hg) Log Koa (Koawin est ): 4.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-008 Octanol/air (Koa) model: 3.05E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-007 Mackay model : 1.42E-006 Octanol/air (Koa) model: 2.44E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4054 E-12 cm3/molecule-sec Half-Life = 1.670 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 506.7 Log Koc: 2.705 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 = 2.657 (BCF = 454.2) log Kow used: 4.36 (expkow database) Volatilization from Water: Henry LC: 0.0451 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.383 hours Half-Life from Model Lake : 127.3 hours (5.304 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.89 percent Total biodegradation: 0.12 percent Total sludge adsorption: 30.13 percent Total to Air: 65.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.04 40.1 1000 Water 21.2 360 1000 Soil 64.8 720 1000 Sediment 5.94 3.24e+003 0 Persistence Time: 290 hr
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