2-chloroethyl ethylsulfide C4H9ClS structure – Flashcards
Flashcard maker : Ewan Tanner
Contents
| Molecular Formula | C4H9ClS |
| Average mass | 124.632 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 156.1±13.0 °C at 760 mmHg |
| Flash Point | 52.2±0.0 °C |
| Molar Refractivity | 33.4±0.3 cm3 |
| Polarizability | 13.3±0.5 10-24cm3 |
| Surface Tension | 29.9±3.0 dyne/cm |
| Molar Volume | 119.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 156.1±13.0 °C at 760 mmHg |
| Vapour Pressure: | 3.8±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.7±3.0 kJ/mol |
| Flash Point: | 52.2±0.0 °C |
| Index of Refraction: | 1.470 |
| Molar Refractivity: | 33.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.97 |
| ACD/LogD (pH 5.5): | 2.32 |
| ACD/BCF (pH 5.5): | 34.35 |
| ACD/KOC (pH 5.5): | 437.58 |
| ACD/LogD (pH 7.4): | 2.32 |
| ACD/BCF (pH 7.4): | 34.35 |
| ACD/KOC (pH 7.4): | 437.58 |
| Polar Surface Area: | 25 Å2 |
| Polarizability: | 13.3±0.5 10-24cm3 |
| Surface Tension: | 29.9±3.0 dyne/cm |
| Molar Volume: | 119.9±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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.73 (Adapted Stein & Brown method) Melting Pt (deg C): -48.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96 (Mean VP of Antoine & Grain methods) BP (exp database): 156.5 deg C VP (exp database): 3.40E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1392 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1061.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-004 atm-m3/mole Group Method: 4.45E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.487E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -1.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5768 Biowin2 (Non-Linear Model) : 0.3512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7506 (weeks ) Biowin4 (Primary Survey Model) : 3.5673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4911 Biowin6 (MITI Non-Linear Model): 0.4005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8198 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): 453 Pa (3.4 mm Hg) Log Koa (Koawin est ): 3.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E-009 Octanol/air (Koa) model: 1.78E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.39E-007 Mackay model : 5.29E-007 Octanol/air (Koa) model: 1.42E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2117 E-12 cm3/molecule-sec Half-Life = 0.876 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.511 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 3.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 0.960 (BCF = 9.111) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 4.45E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 15.83 hours Half-Life from Model Lake : 266.3 hours (11.09 days) Removal In Wastewater Treatment: Total removal: 4.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.28 percent Total to Air: 2.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.42 21 1000 Water 29 360 1000 Soil 68.5 720 1000 Sediment 0.123 3.24e+003 0 Persistence Time: 393 hr
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