9,10-DICYANOANTHRACENE C16H8N2 structure – Flashcards
Flashcard maker : Darryl Wooten
| Molecular Formula | C16H8N2 |
| Average mass | 228.248 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 487.7±18.0 °C at 760 mmHg |
| Flash Point | 247.8±15.1 °C |
| Molar Refractivity | 71.0±0.4 cm3 |
| Polarizability | 28.1±0.5 10-24cm3 |
| Surface Tension | 67.9±5.0 dyne/cm |
| Molar Volume | 177.8±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 487.7±18.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 75.4±3.0 kJ/mol |
| Flash Point: | 247.8±15.1 °C |
| Index of Refraction: | 1.730 |
| Molar Refractivity: | 71.0±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.55 |
| ACD/LogD (pH 5.5): | 3.93 |
| ACD/BCF (pH 5.5): | 574.77 |
| ACD/KOC (pH 5.5): | 3287.35 |
| ACD/LogD (pH 7.4): | 3.93 |
| ACD/BCF (pH 7.4): | 574.77 |
| ACD/KOC (pH 7.4): | 3287.35 |
| Polar Surface Area: | 48 Å2 |
| Polarizability: | 28.1±0.5 10-24cm3 |
| Surface Tension: | 67.9±5.0 dyne/cm |
| Molar Volume: | 177.8±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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.87 (Adapted Stein & Brown method) Melting Pt (deg C): 157.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 1.516 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-009 atm-m3/mole Group Method: 1.77E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.120E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -6.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.148 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2529 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5300 (weeks-months) Biowin4 (Primary Survey Model) : 3.3880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2421 Biowin6 (MITI Non-Linear Model): 0.0669 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 10.148 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.00345 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.216 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9245 E-12 cm3/molecule-sec Half-Life = 11.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.113E+004 Log Koc: 4.614 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 = 1.948 (BCF = 88.72) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 1.77E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.998E+005 hours (2.082E+004 days) Half-Life from Model Lake : 5.452E+006 hours (2.272E+005 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.0182 278 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.739 8.1e+003 0 Persistence Time: 1.83e+003 hr
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