5-Chloro-1,3-xylene C8H9Cl structure – Flashcards
Flashcard maker : Ben Stevenson
Contents
| Molecular Formula | C8H9Cl |
| Average mass | 140.610 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 188.1±9.0 °C at 760 mmHg |
| Flash Point | 63.1±5.9 °C |
| Molar Refractivity | 40.8±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 32.0±3.0 dyne/cm |
| Molar Volume | 133.9±3.0 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: | 188.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.7±3.0 kJ/mol |
| Flash Point: | 63.1±5.9 °C |
| Index of Refraction: | 1.521 |
| Molar Refractivity: | 40.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.73 |
| ACD/LogD (pH 5.5): | 3.74 |
| ACD/BCF (pH 5.5): | 411.11 |
| ACD/KOC (pH 5.5): | 2586.27 |
| ACD/LogD (pH 7.4): | 3.74 |
| ACD/BCF (pH 7.4): | 411.11 |
| ACD/KOC (pH 7.4): | 2586.27 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 32.0±3.0 dyne/cm |
| Molar Volume: | 133.9±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) = 3.73 Log Kow (Exper. database match) = 3.88 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.78 (Adapted Stein & Brown method) Melting Pt (deg C): -9.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.843 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 40.44 log Kow used: 3.88 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-003 atm-m3/mole Group Method: 5.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.857E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (exp database) Log Kaw used: -0.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6075 Biowin2 (Non-Linear Model) : 0.5376 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5321 (weeks-months) Biowin4 (Primary Survey Model) : 3.3425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4076 Biowin6 (MITI Non-Linear Model): 0.3148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5960 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): 102 Pa (0.767 mm Hg) Log Koa (Koawin est ): 4.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-008 Octanol/air (Koa) model: 9.38E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-006 Mackay model : 2.35E-006 Octanol/air (Koa) model: 7.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6200 E-12 cm3/molecule-sec Half-Life = 1.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.342 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.7E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703 Log Koc: 2.847 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 = 2.288 (BCF = 193.9) log Kow used: 3.88 (expkow database) Volatilization from Water: Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.343 hours Half-Life from Model Lake : 114.1 hours (4.753 days) Removal In Wastewater Treatment: Total removal: 72.52 percent Total biodegradation: 0.14 percent Total sludge adsorption: 17.85 percent Total to Air: 54.54 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.04 26.7 1000 Water 13.2 900 1000 Soil 81.4 1.8e+003 1000 Sediment 2.35 8.1e+003 0 Persistence Time: 609 hr
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