1-Chlorocyclohexene C6H9Cl structure – Flashcards
Flashcard maker : Alexander Rose
Contents
| Molecular Formula | C6H9Cl |
| Average mass | 116.589 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 142.7±19.0 °C at 760 mmHg |
| Flash Point | 35.9±16.9 °C |
| Molar Refractivity | 32.3±0.4 cm3 |
| Polarizability | 12.8±0.5 10-24cm3 |
| Surface Tension | 29.0±5.0 dyne/cm |
| Molar Volume | 113.5±5.0 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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 142.7±19.0 °C at 760 mmHg |
| Vapour Pressure: | 6.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.4±3.0 kJ/mol |
| Flash Point: | 35.9±16.9 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 32.3±0.4 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.09 |
| ACD/LogD (pH 5.5): | 2.89 |
| ACD/BCF (pH 5.5): | 93.44 |
| ACD/KOC (pH 5.5): | 895.58 |
| ACD/LogD (pH 7.4): | 2.89 |
| ACD/BCF (pH 7.4): | 93.44 |
| ACD/KOC (pH 7.4): | 895.58 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.8±0.5 10-24cm3 |
| Surface Tension: | 29.0±5.0 dyne/cm |
| Molar Volume: | 113.5±5.0 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 126.35 (Adapted Stein & Brown method) Melting Pt (deg C): -50.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14 (Mean VP of Antoine & Grain methods) BP (exp database): 142.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 116.2 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 474.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.426E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: 0.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5806 Biowin2 (Non-Linear Model) : 0.3776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7683 (weeks ) Biowin4 (Primary Survey Model) : 3.5789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4515 Biowin6 (MITI Non-Linear Model): 0.3764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2678 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): 877 Pa (6.58 mm Hg) Log Koa (Koawin est ): 2.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E-009 Octanol/air (Koa) model: 2E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.24E-007 Mackay model : 2.74E-007 Octanol/air (Koa) model: 1.6E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3727 E-12 cm3/molecule-sec Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.492 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 Hrs Fraction sorbed to airborne particulates (phi): 1.99E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.959 (BCF = 90.94) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 0.0847 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109 hours Half-Life from Model Lake : 102.6 hours (4.277 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.17 percent Total biodegradation: 0.04 percent Total sludge adsorption: 6.40 percent Total to Air: 90.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.16 7.72 1000 Water 63 360 1000 Soil 26.3 720 1000 Sediment 2.53 3.24e+003 0 Persistence Time: 97.6 hr
Click to predict properties on the Chemicalize site
