Trichloroacetonitrile C2Cl3N structure – Flashcards
Flashcard maker : Lewis Edwards
Contents
| Molecular Formula | C2Cl3N |
| Average mass | 144.387 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 85.7±0.0 °C at 760 mmHg |
| Flash Point | 10.5±20.2 °C |
| Molar Refractivity | 25.7±0.3 cm3 |
| Polarizability | 10.2±0.5 10-24cm3 |
| Surface Tension | 44.7±3.0 dyne/cm |
| Molar Volume | 89.1±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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 85.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 68.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.6±3.0 kJ/mol |
| Flash Point: | 10.5±20.2 °C |
| Index of Refraction: | 1.489 |
| Molar Refractivity: | 25.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.54 |
| ACD/LogD (pH 5.5): | 2.33 |
| ACD/BCF (pH 5.5): | 34.85 |
| ACD/KOC (pH 5.5): | 442.14 |
| ACD/LogD (pH 7.4): | 2.33 |
| ACD/BCF (pH 7.4): | 34.85 |
| ACD/KOC (pH 7.4): | 442.14 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 10.2±0.5 10-24cm3 |
| Surface Tension: | 44.7±3.0 dyne/cm |
| Molar Volume: | 89.1±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) = 1.21 Log Kow (Exper. database match) = 2.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.82 (Adapted Stein & Brown method) Melting Pt (deg C): -12.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 68.7 (Mean VP of Antoine & Grain methods) MP (exp database): -42 deg C BP (exp database): 85.7 deg C VP (exp database): 7.41E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 715.4 log Kow used: 2.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.824E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (exp database) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4677 Biowin2 (Non-Linear Model) : 0.1572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0661 (months ) Biowin4 (Primary Survey Model) : 3.1190 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4251 Biowin6 (MITI Non-Linear Model): 0.0508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4579 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): 9.88E+003 Pa (74.1 mm Hg) Log Koa (Koawin est ): 6.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E-010 Octanol/air (Koa) model: 5.51E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.1E-008 Mackay model : 2.43E-008 Octanol/air (Koa) model: 4.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.76E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.31 Log Koc: 1.263 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 = 0.909 (BCF = 8.115) log Kow used: 2.09 (expkow database) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 526.2 hours (21.93 days) Half-Life from Model Lake : 5842 hours (243.4 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.38 1e+005 1000 Water 26.9 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 1.24e+003 hr
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