4-Chlorostyrene C8H7Cl structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C8H7Cl |
| Average mass | 138.594 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 192.7±9.0 °C at 760 mmHg |
| Flash Point | 60.0±0.0 °C |
| Molar Refractivity | 42.1±0.3 cm3 |
| Polarizability | 16.7±0.5 10-24cm3 |
| Surface Tension | 34.3±3.0 dyne/cm |
| Molar Volume | 127.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 192.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.1±3.0 kJ/mol |
| Flash Point: | 60.0±0.0 °C |
| Index of Refraction: | 1.575 |
| Molar Refractivity: | 42.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.22 |
| ACD/LogD (pH 5.5): | 3.60 |
| ACD/BCF (pH 5.5): | 317.70 |
| ACD/KOC (pH 5.5): | 2150.57 |
| ACD/LogD (pH 7.4): | 3.60 |
| ACD/BCF (pH 7.4): | 317.70 |
| ACD/KOC (pH 7.4): | 2150.57 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.7±0.5 10-24cm3 |
| Surface Tension: | 34.3±3.0 dyne/cm |
| Molar Volume: | 127.3±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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 181.24 (Adapted Stein & Brown method) Melting Pt (deg C): -16.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods) MP (exp database): 15.9 deg C BP (exp database): 192 deg C VP (exp database): 8.16E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 80.54 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.284 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-003 atm-m3/mole Group Method: 2.39E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.216E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -1.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4991 Biowin2 (Non-Linear Model) : 0.2739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6863 (weeks-months) Biowin4 (Primary Survey Model) : 3.4824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3574 Biowin6 (MITI Non-Linear Model): 0.2444 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1685 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): 109 Pa (0.816 mm Hg) Log Koa (Koawin est ): 4.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-008 Octanol/air (Koa) model: 1.02E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.96E-007 Mackay model : 2.21E-006 Octanol/air (Koa) model: 8.13E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5896 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.652 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 Log Koc: 2.924 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 = 2.025 (BCF = 106) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 0.00239 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.49 hours Half-Life from Model Lake : 115 hours (4.79 days) Removal In Wastewater Treatment: Total removal: 54.17 percent Total biodegradation: 0.12 percent Total sludge adsorption: 10.78 percent Total to Air: 43.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.82 5.44 1000 Water 14.2 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 588 hr
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