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2-(4-Nitrophenyl)-2-oxoethyl N-(phenylacetyl)glycinate
c1ccc(cc1)CC(=O)NCC(=O)OCC(=O)c2ccc(cc2)[N+](=O)[O-]
InChI=1S/C18H16N2O6/c21-16(14-6-8-15(9-7-14)20(24)25)12-26-18(23)11-19-17(22)10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,22)
XJBOXXHJGLVIIB-UHFFFAOYSA-N
CSID:1297743, http://www.chemspider.com/Chemical-Structure.1297743.html (accessed 18:25, Apr 26, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.03 (Adapted Stein & Brown method) Melting Pt (deg C): 231.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-009 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): 79.9 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 668.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.685E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -13.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8468 Biowin2 (Non-Linear Model) : 0.9842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2528 (weeks-months) Biowin4 (Primary Survey Model) : 3.5738 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8764 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): 3.31E-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 15.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 879 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5088 E-12 cm3/molecule-sec Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1321 Log Koc: 3.121 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.462E+000 L/mol-sec Kb Half-Life at pH 8: 2.317 days Kb Half-Life at pH 7: 23.173 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.223 (BCF = 0.5991) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 3.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.158E+012 hours (1.316E+011 days) Half-Life from Model Lake : 3.445E+013 hours (1.435E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 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 2.05e-006 19 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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