4-Chlorooctane C8H17Cl structure – Flashcards
Flashcard maker : Lewis Edwards
| Molecular Formula | C8H17Cl |
| Average mass | 148.674 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 173.4±8.0 °C at 760 mmHg |
| Flash Point | 52.5±16.5 °C |
| Molar Refractivity | 43.9±0.3 cm3 |
| Polarizability | 17.4±0.5 10-24cm3 |
| Surface Tension | 25.2±3.0 dyne/cm |
| Molar Volume | 172.4±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: | 173.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 52.5±16.5 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 43.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.51 |
| ACD/LogD (pH 5.5): | 4.40 |
| ACD/BCF (pH 5.5): | 1295.30 |
| ACD/KOC (pH 5.5): | 5880.76 |
| ACD/LogD (pH 7.4): | 4.40 |
| ACD/BCF (pH 7.4): | 1295.30 |
| ACD/KOC (pH 7.4): | 5880.76 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.4±0.5 10-24cm3 |
| Surface Tension: | 25.2±3.0 dyne/cm |
| Molar Volume: | 172.4±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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.41 (Adapted Stein & Brown method) Melting Pt (deg C): -50.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.16 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-002 atm-m3/mole Group Method: 8.29E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.261E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: 0.387 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6738 Biowin2 (Non-Linear Model) : 0.7086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9958 (weeks ) Biowin4 (Primary Survey Model) : 3.8017 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4681 Biowin6 (MITI Non-Linear Model): 0.4209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3087 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): 397 Pa (2.98 mm Hg) Log Koa (Koawin est ): 4.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E-009 Octanol/air (Koa) model: 2.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.73E-007 Mackay model : 6.04E-007 Octanol/air (Koa) model: 2.27E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9877 E-12 cm3/molecule-sec Half-Life = 1.786 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.38E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 820.7 Log Koc: 2.914 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.313E-013 L/mol-sec Kb Half-Life at pH 8: 9.494E+010 years Kb Half-Life at pH 7: 9.494E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.727 (BCF = 533.4) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 0.0596 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256 hours Half-Life from Model Lake : 115.9 hours (4.831 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.93 percent Total biodegradation: 0.13 percent Total sludge adsorption: 33.06 percent Total to Air: 63.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.5 42.9 1000 Water 21.2 360 1000 Soil 63 720 1000 Sediment 7.27 3.24e+003 0 Persistence Time: 288 hr
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