1,1,1-Trifluoro-2-iodoethane C2H2F3I structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C2H2F3I |
| Average mass | 209.937 Da |
| Density | 2.2±0.1 g/cm3 |
| Boiling Point | 53.7±8.0 °C at 760 mmHg |
| Flash Point | 7.4±5.6 °C |
| Molar Refractivity | 24.7±0.3 cm3 |
| Polarizability | 9.8±0.5 10-24cm3 |
| Surface Tension | 21.9±3.0 dyne/cm |
| Molar Volume | 96.8±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: | 2.2±0.1 g/cm3 |
| Boiling Point: | 53.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 266.1±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 28.4±3.0 kJ/mol |
| Flash Point: | 7.4±5.6 °C |
| Index of Refraction: | 1.425 |
| Molar Refractivity: | 24.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.97 |
| ACD/LogD (pH 5.5): | 1.86 |
| ACD/BCF (pH 5.5): | 15.18 |
| ACD/KOC (pH 5.5): | 243.88 |
| ACD/LogD (pH 7.4): | 1.86 |
| ACD/BCF (pH 7.4): | 15.18 |
| ACD/KOC (pH 7.4): | 243.88 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 9.8±0.5 10-24cm3 |
| Surface Tension: | 21.9±3.0 dyne/cm |
| Molar Volume: | 96.8±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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 71.47 (Adapted Stein & Brown method) Melting Pt (deg C): -85.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 259 (Mean VP of Antoine & Grain methods) BP (exp database): 54.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 51.85 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 269.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-002 atm-m3/mole Group Method: 1.77E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.380E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: 0.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1272 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2223 (months ) Biowin4 (Primary Survey Model) : 3.2704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1891 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8621 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): 3.41E+004 Pa (256 mm Hg) Log Koa (Koawin est ): 2.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E-011 Octanol/air (Koa) model: 3.3E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.17E-009 Mackay model : 7.03E-009 Octanol/air (Koa) model: 2.64E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0351 E-12 cm3/molecule-sec Half-Life = 304.327 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.1E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.63 Log Koc: 1.985 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.137E-009 L/mol-sec Kb Half-Life at pH 8: 1.028E+007 years Kb Half-Life at pH 7: 1.028E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.223 (BCF = 16.72) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 0.0177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.526 hours Half-Life from Model Lake : 138.1 hours (5.756 days) Removal In Wastewater Treatment: Total removal: 87.42 percent Total biodegradation: 0.03 percent Total sludge adsorption: 1.24 percent Total to Air: 86.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 45.8 7.3e+003 1000 Water 45.1 1.44e+003 1000 Soil 8.64 2.88e+003 1000 Sediment 0.387 1.3e+004 0 Persistence Time: 188 hr
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