2-Nitro-9H-fluorene C13H9NO2 structure – Flashcards
Flashcard maker : Kate Moore
Contents
| Molecular Formula | C13H9NO2 |
| Average mass | 211.216 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 374.7±21.0 °C at 760 mmHg |
| Flash Point | 185.2±14.9 °C |
| Molar Refractivity | 60.3±0.3 cm3 |
| Polarizability | 23.9±0.5 10-24cm3 |
| Surface Tension | 58.1±3.0 dyne/cm |
| Molar Volume | 160.2±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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 374.7±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 59.8±3.0 kJ/mol |
| Flash Point: | 185.2±14.9 °C |
| Index of Refraction: | 1.677 |
| Molar Refractivity: | 60.3±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.89 |
| ACD/LogD (pH 5.5): | 3.87 |
| ACD/BCF (pH 5.5): | 516.38 |
| ACD/KOC (pH 5.5): | 3044.73 |
| ACD/LogD (pH 7.4): | 3.87 |
| ACD/BCF (pH 7.4): | 516.38 |
| ACD/KOC (pH 7.4): | 3044.73 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 23.9±0.5 10-24cm3 |
| Surface Tension: | 58.1±3.0 dyne/cm |
| Molar Volume: | 160.2±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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.92 (Adapted Stein & Brown method) Melting Pt (deg C): 210.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-012 (Modified Grain method) Subcooled liquid VP: 2.49E-010 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): 1288 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.745E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -13.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7012 Biowin2 (Non-Linear Model) : 0.6393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6553 (weeks-months) Biowin4 (Primary Survey Model) : 3.4730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0672 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3257 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): 3.32E-008 Pa (2.49E-010 mm Hg) Log Koa (Koawin est ): 15.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90.4 Octanol/air (Koa) model: 375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.9929 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.542E+004 Log Koc: 4.405 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 = 0.623 (BCF = 4.202) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 8.41E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.014E+012 hours (4.226E+010 days) Half-Life from Model Lake : 1.106E+013 hours (4.61E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 4.42e-005 0.85 1000 Water 28.5 900 1000 Soil 71.4 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
