1-{[(8-Nitro-1-pyrenyl)amino]oxy}ethanone
CC(=O)ONc1ccc2ccc3ccc(c4c3c2c1cc4)[N+](=O)[O-]
InChI=1S/C18H12N2O4/c1-10(21)24-19-15-8-4-11-2-3-12-5-9-16(20(22)23)14-7-6-13(15)17(11)18(12)14/h2-9,19H,1H3
FLECDYBBEJOCLB-UHFFFAOYSA-N
CSID:160256, http://www.chemspider.com/Chemical-Structure.160256.html (accessed 14:17, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.61 (Adapted Stein & Brown method) Melting Pt (deg C): 211.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-010 (Modified Grain method) Subcooled liquid VP: 2.98E-008 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): 0.2184 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.924E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -10.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3673 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5224 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5750 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3622 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2210 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): 3.97E-006 Pa (2.98E-008 mm Hg) Log Koa (Koawin est ): 13.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.755 Octanol/air (Koa) model: 18.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.3238 E-12 cm3/molecule-sec Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.661E+004 Log Koc: 4.938 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.657E-003 L/mol-sec Kb Half-Life at pH 8: 13.258 years Kb Half-Life at pH 7: 132.584 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.123 (BCF = 132.6) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.939E+008 hours (2.891E+007 days) Half-Life from Model Lake : 7.57E+009 hours (3.154E+008 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000112 8.2 1000 Water 4.48 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.783 3.89e+004 0 Persistence Time: 7.79e+003 hr
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