2-(Chloromethyl)thiophene C5H5ClS structure – Flashcards
Flashcard maker : Jill Lopez
Contents
| Molecular Formula | C5H5ClS |
| Average mass | 132.611 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 178.6±15.0 °C at 760 mmHg |
| Flash Point | 76.1±7.1 °C |
| Molar Refractivity | 34.4±0.3 cm3 |
| Polarizability | 13.6±0.5 10-24cm3 |
| Surface Tension | 38.6±3.0 dyne/cm |
| Molar Volume | 106.6±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 178.6±15.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.8±3.0 kJ/mol |
| Flash Point: | 76.1±7.1 °C |
| Index of Refraction: | 1.559 |
| Molar Refractivity: | 34.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.16 |
| ACD/LogD (pH 5.5): | 2.59 |
| ACD/BCF (pH 5.5): | 54.82 |
| ACD/KOC (pH 5.5): | 611.45 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.82 |
| ACD/KOC (pH 7.4): | 611.45 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 13.6±0.5 10-24cm3 |
| Surface Tension: | 38.6±3.0 dyne/cm |
| Molar Volume: | 106.6±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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.23 (Adapted Stein & Brown method) Melting Pt (deg C): 4.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.481 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 525.3 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 531.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.598E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -1.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5730 Biowin2 (Non-Linear Model) : 0.3258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months) Biowin4 (Primary Survey Model) : 3.5558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2877 Biowin6 (MITI Non-Linear Model): 0.1537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5278 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): 58.4 Pa (0.438 mm Hg) Log Koa (Koawin est ): 3.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.14E-008 Octanol/air (Koa) model: 2.15E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.86E-006 Mackay model : 4.11E-006 Octanol/air (Koa) model: 1.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1835 E-12 cm3/molecule-sec Half-Life = 1.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 1.313 (BCF = 20.57) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.767 hours Half-Life from Model Lake : 115.8 hours (4.826 days) Removal In Wastewater Treatment: Total removal: 34.15 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.65 percent Total to Air: 31.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.1 25.2 1000 Water 27.5 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.277 8.1e+003 0 Persistence Time: 330 hr
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