chloroethyne C2HCl structure – Flashcards
Flashcard maker : Linda Lynch
| Molecular Formula | C2HCl |
| Average mass | 60.482 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | -30.0±9.0 °C at 760 mmHg |
| Flash Point | -128.5±14.3 °C |
| Molar Refractivity | 14.0±0.3 cm3 |
| Polarizability | 5.5±0.5 10-24cm3 |
| Surface Tension | 26.9±3.0 dyne/cm |
| Molar Volume | 56.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | -30.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 4861.0±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 21.5±3.0 kJ/mol |
| Flash Point: | -128.5±14.3 °C |
| Index of Refraction: | 1.408 |
| Molar Refractivity: | 14.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.83 |
| ACD/LogD (pH 5.5): | 1.51 |
| ACD/BCF (pH 5.5): | 8.30 |
| ACD/KOC (pH 5.5): | 158.27 |
| ACD/LogD (pH 7.4): | 1.51 |
| ACD/BCF (pH 7.4): | 8.30 |
| ACD/KOC (pH 7.4): | 158.27 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 5.5±0.5 10-24cm3 |
| Surface Tension: | 26.9±3.0 dyne/cm |
| Molar Volume: | 56.7±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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 15.55 (Adapted Stein & Brown method) Melting Pt (deg C): -94.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -126 deg C BP (exp database): -30 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.812e+004 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.151E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -0.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6074 Biowin2 (Non-Linear Model) : 0.5737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8923 (weeks ) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5333 Biowin6 (MITI Non-Linear Model): 0.5351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8214 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.41E+005 Pa (4.06E+003 mm Hg) Log Koa (Koawin est ): 0.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E-012 Octanol/air (Koa) model: 1.75E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2E-010 Mackay model : 4.43E-010 Octanol/air (Koa) model: 1.4E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4700 E-12 cm3/molecule-sec Half-Life = 7.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 87.314 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000429 E-17 cm3/molecule-sec Half-Life = 2671.325 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.22E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.74 Log Koc: 1.376 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 = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 0.0221 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8142 hours (48.85 min) Half-Life from Model Lake : 74.09 hours (3.087 days) Removal In Wastewater Treatment: Total removal: 89.59 percent Total biodegradation: 0.03 percent Total sludge adsorption: 0.42 percent Total to Air: 89.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 47.7 174 1000 Water 50.6 360 1000 Soil 1.63 720 1000 Sediment 0.0982 3.24e+003 0 Persistence Time: 123 hr
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