1-Bromo-1-methylcyclohexane C7H13Br structure – Flashcards
Flashcard maker : Adam Howard
Molecular Formula | C7H13Br |
Average mass | 177.082 Da |
Density | 1.3±0.1 g/cm3 |
Boiling Point | 158.0±0.0 °C at 760 mmHg |
Flash Point | 63.5±8.4 °C |
Molar Refractivity | 40.1±0.3 cm3 |
Polarizability | 15.9±0.5 10-24cm3 |
Surface Tension | 31.5±3.0 dyne/cm |
Molar Volume | 139.2±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm3 |
Boiling Point: | 158.0±0.0 °C at 760 mmHg |
Vapour Pressure: | 3.5±0.2 mmHg at 25°C |
Enthalpy of Vaporization: | 37.8±3.0 kJ/mol |
Flash Point: | 63.5±8.4 °C |
Index of Refraction: | 1.487 |
Molar Refractivity: | 40.1±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 0 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 3.75 |
ACD/LogD (pH 5.5): | 3.87 |
ACD/BCF (pH 5.5): | 516.91 |
ACD/KOC (pH 5.5): | 3046.93 |
ACD/LogD (pH 7.4): | 3.87 |
ACD/BCF (pH 7.4): | 516.91 |
ACD/KOC (pH 7.4): | 3046.93 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 15.9±0.5 10-24cm3 |
Surface Tension: | 31.5±3.0 dyne/cm |
Molar Volume: | 139.2±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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 168.01 (Adapted Stein & Brown method) Melting Pt (deg C): -14.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.62 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 237.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -0.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4331 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6247 (weeks-months) Biowin4 (Primary Survey Model) : 3.4742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4487 Biowin6 (MITI Non-Linear Model): 0.1763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1813 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): 279 Pa (2.09 mm Hg) Log Koa (Koawin est ): 3.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-008 Octanol/air (Koa) model: 2.33E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-007 Mackay model : 8.61E-007 Octanol/air (Koa) model: 1.86E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6728 E-12 cm3/molecule-sec Half-Life = 1.603 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.235 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.25E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 393.3 Log Koc: 2.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.475E-010 L/mol-sec Kb Half-Life at pH 8: 6.320E+007 years Kb Half-Life at pH 7: 6.320E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.302 (BCF = 200.6) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 0.0205 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396 hours Half-Life from Model Lake : 126.8 hours (5.284 days) Removal In Wastewater Treatment: Total removal: 90.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 15.91 percent Total to Air: 74.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.84 38.5 1000 Water 22.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 4.19 8.1e+003 0 Persistence Time: 351 hr
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