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N-{4-[(4-Nitrobenzyl)oxy]phenyl}acetamide
CC(=O)Nc1ccc(cc1)OCc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C15H14N2O4/c1-11(18)16-13-4-8-15(9-5-13)21-10-12-2-6-14(7-3-12)17(19)20/h2-9H,10H2,1H3,(H,16,18)
ANJPFFFWWNXZMT-UHFFFAOYSA-N
CSID:783099, http://www.chemspider.com/Chemical-Structure.783099.html (accessed 03:54, Jul 20, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.43 (Adapted Stein & Brown method) Melting Pt (deg C): 198.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-007 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): 29.35 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.958 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.093E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -11.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6483 Biowin2 (Non-Linear Model) : 0.7981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2846 (weeks-months) Biowin4 (Primary Survey Model) : 3.6089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0052 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6182 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (Koawin est ): 14.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: 26.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6541 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.270 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1258 Log Koc: 3.100 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 = 1.384 (BCF = 24.19) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.54E+009 hours (3.558E+008 days) Half-Life from Model Lake : 9.316E+010 hours (3.882E+009 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 7.58e-006 14.5 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.72e+003 hr
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