2-(4-Methylphenyl)-2-oxoethyl 3-[(2,4-dinitrobenzoyl)amino]benzoate
Cc1ccc(cc1)C(=O)COC(=O)c2cccc(c2)NC(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C23H17N3O8/c1-14-5-7-15(8-6-14)21(27)13-34-23(29)16-3-2-4-17(11-16)24-22(28)19-10-9-18(25(30)31)12-20(19)26(32)33/h2-12H,13H2,1H3,(H,24,28)
XVUOIWIIQVGWAJ-UHFFFAOYSA-N
CSID:1372581, http://www.chemspider.com/Chemical-Structure.1372581.html (accessed 04:08, Apr 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.25 (Adapted Stein & Brown method) Melting Pt (deg C): 291.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 0.2096 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.491E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -17.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3627 Biowin2 (Non-Linear Model) : 0.1553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8246 (months ) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2723 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7755 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 21.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 4.18E+008 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 = 8.7168 E-12 cm3/molecule-sec Half-Life = 1.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.725 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2594 Log Koc: 3.414 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.808E+000 L/mol-sec Kb Half-Life at pH 8: 4.436 days Kb Half-Life at pH 7: 44.359 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.505 (BCF = 31.97) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.847E+015 hours (4.103E+014 days) Half-Life from Model Lake : 1.074E+017 hours (4.476E+015 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 1.04e-006 29.4 1000 Water 8.55 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.92e+003 hr
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