3-Chlorohexane C6H13Cl structure – Flashcards
Flashcard maker : Mya Day
| Molecular Formula | C6H13Cl |
| Average mass | 120.620 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 125.0±8.0 °C at 760 mmHg |
| Flash Point | 25.0±16.5 °C |
| Molar Refractivity | 34.7±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 23.5±3.0 dyne/cm |
| Molar Volume | 139.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 125.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 15.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.8±3.0 kJ/mol |
| Flash Point: | 25.0±16.5 °C |
| Index of Refraction: | 1.412 |
| Molar Refractivity: | 34.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.44 |
| ACD/LogD (pH 5.5): | 3.26 |
| ACD/BCF (pH 5.5): | 176.03 |
| ACD/KOC (pH 5.5): | 1409.27 |
| ACD/LogD (pH 7.4): | 3.26 |
| ACD/BCF (pH 7.4): | 176.03 |
| ACD/KOC (pH 7.4): | 1409.27 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 23.5±3.0 dyne/cm |
| Molar Volume: | 139.3±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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 108.83 (Adapted Stein & Brown method) Melting Pt (deg C): -75.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.7 (Mean VP of Antoine & Grain methods) BP (exp database): 123 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 108.9 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 182.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-002 atm-m3/mole Group Method: 4.15E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.997E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: 0.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5787 Biowin2 (Non-Linear Model) : 0.3643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7594 (weeks ) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4528 Biowin6 (MITI Non-Linear Model): 0.4090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5744 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): 1.69E+003 Pa (12.7 mm Hg) Log Koa (Koawin est ): 3.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-009 Octanol/air (Koa) model: 5.25E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-008 Mackay model : 1.42E-007 Octanol/air (Koa) model: 4.2E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3485 E-12 cm3/molecule-sec Half-Life = 3.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.3 Log Koc: 2.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.532E-013 L/mol-sec Kb Half-Life at pH 8: 8.673E+010 years Kb Half-Life at pH 7: 8.673E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.971 (BCF = 93.49) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 0.0338 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14 hours Half-Life from Model Lake : 104.5 hours (4.355 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.04 percent Total sludge adsorption: 6.91 percent Total to Air: 86.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.4 76.7 1000 Water 37.7 360 1000 Soil 36.3 720 1000 Sediment 1.57 3.24e+003 0 Persistence Time: 164 hr
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