Tetracyanoethylene C6N4 structure – Flashcards
Flashcard maker : Kaitlynn Baldwin
Contents
| Molecular Formula | C6N4 |
| Average mass | 128.091 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 219.8±35.0 °C at 760 mmHg |
| Flash Point | 94.4±19.8 °C |
| Molar Refractivity | 29.2±0.3 cm3 |
| Polarizability | 11.6±0.5 10-24cm3 |
| Surface Tension | 81.7±3.0 dyne/cm |
| Molar Volume | 94.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 219.8±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.6±3.0 kJ/mol |
| Flash Point: | 94.4±19.8 °C |
| Index of Refraction: | 1.532 |
| Molar Refractivity: | 29.2±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.63 |
| ACD/LogD (pH 5.5): | -0.08 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 21.44 |
| ACD/LogD (pH 7.4): | -0.08 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 21.44 |
| Polar Surface Area: | 95 Å2 |
| Polarizability: | 11.6±0.5 10-24cm3 |
| Surface Tension: | 81.7±3.0 dyne/cm |
| Molar Volume: | 94.3±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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.44 (Adapted Stein & Brown method) Melting Pt (deg C): 102.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00154 (Modified Grain method) MP (exp database): 199 deg C BP (exp database): 223 deg C Subcooled liquid VP: 0.105 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.006e+004 log Kow used: -0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.882E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.9146 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months) Biowin4 (Primary Survey Model) : 3.4021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6177 Biowin6 (MITI Non-Linear Model): 0.4412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 14 Pa (0.105 mm Hg) Log Koa (Koawin est ): 9.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-007 Octanol/air (Koa) model: 0.00203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-006 Mackay model : 1.71E-005 Octanol/air (Koa) model: 0.14 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0721 E-12 cm3/molecule-sec Half-Life = 148.371 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.000001 E-17 cm3/molecule-sec Half-Life =1047770.191 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 282.3 Log Koc: 2.451 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: -0.29 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.359E+008 hours (1.816E+007 days) Half-Life from Model Lake : 4.756E+009 hours (1.982E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12e-005 3.56e+003 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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