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2-(4-Nitrophenyl)-2-oxoethyl 6-oxo-1,6-dihydro-3-pyridinecarboxylate
c1cc(ccc1C(=O)COC(=O)c2ccc(=O)[nH]c2)[N+](=O)[O-]
InChI=1S/C14H10N2O6/c17-12(9-1-4-11(5-2-9)16(20)21)8-22-14(19)10-3-6-13(18)15-7-10/h1-7H,8H2,(H,15,18)
VSJBRINBPRKHEN-UHFFFAOYSA-N
CSID:2774935, http://www.chemspider.com/Chemical-Structure.2774935.html (accessed 17:16, Apr 24, 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) = -0.00 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): 3.06E-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): 238.1 log Kow used: -0.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.111E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.00 (KowWin est) Log Kaw used: -14.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6898 Biowin2 (Non-Linear Model) : 0.9259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months) Biowin4 (Primary Survey Model) : 3.7155 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7422 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 ): 14.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.755 Octanol/air (Koa) model: 94.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7411 E-12 cm3/molecule-sec Half-Life = 0.516 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.188 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 116.5 Log Koc: 2.066 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.231E-002 L/mol-sec Kb Half-Life at pH 8: 248.303 days Kb Half-Life at pH 7: 6.798 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.00 (estimated) Volatilization from Water: Henry LC: 6.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.608E+013 hours (6.7E+011 days) Half-Life from Model Lake : 1.754E+014 hours (7.309E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.75e-008 9.07 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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