2,3,5,6-Tetrafluoro-7,7,8,8-tetracyanoquinodimethane C12F4N4 structure – Flashcards
Flashcard maker : Clarence Louder
| Molecular Formula | C12F4N4 |
| Average mass | 276.149 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | -89.6±40.0 °C at 760 mmHg |
| Flash Point | -100.4±27.3 °C |
| Molar Refractivity | 53.6±0.4 cm3 |
| Polarizability | 21.3±0.5 10-24cm3 |
| Surface Tension | 53.7±5.0 dyne/cm |
| Molar Volume | 175.7±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | -89.6±40.0 °C at 760 mmHg |
| Vapour Pressure: | 35523.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 17.5±3.0 kJ/mol |
| Flash Point: | -100.4±27.3 °C |
| Index of Refraction: | 1.522 |
| Molar Refractivity: | 53.6±0.4 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.28 |
| ACD/LogD (pH 5.5): | 0.70 |
| ACD/BCF (pH 5.5): | 2.02 |
| ACD/KOC (pH 5.5): | 57.56 |
| ACD/LogD (pH 7.4): | 0.70 |
| ACD/BCF (pH 7.4): | 2.02 |
| ACD/KOC (pH 7.4): | 57.56 |
| Polar Surface Area: | 95 Å2 |
| Polarizability: | 21.3±0.5 10-24cm3 |
| Surface Tension: | 53.7±5.0 dyne/cm |
| Molar Volume: | 175.7±5.0 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.72 (Adapted Stein & Brown method) Melting Pt (deg C): 167.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 114.4 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.961e+005 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 : 2.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -9.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8441 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2594 (weeks-months) Biowin4 (Primary Survey Model) : 3.1885 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2467 Biowin6 (MITI Non-Linear Model): 0.0000 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 11.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 0.0495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.799 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4853 E-12 cm3/molecule-sec Half-Life = 22.039 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: OVERALL Ozone Rate Constant = 0.012960 E-17 cm3/molecule-sec Half-Life = 88.426 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.095E+004 Log Koc: 4.612 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 = 1.016 (BCF = 10.38) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 2.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.723E+007 hours (1.968E+006 days) Half-Life from Model Lake : 5.152E+008 hours (2.147E+007 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.000364 423 1000 Water 19.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.53e+003 hr
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