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N-(4-Methoxyphenyl)-2,4-dinitro-N-phenylbenzamide
COc1ccc(cc1)N(c2ccccc2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C20H15N3O6/c1-29-17-10-7-15(8-11-17)21(14-5-3-2-4-6-14)20(24)18-12-9-16(22(25)26)13-19(18)23(27)28/h2-13H,1H3
BQCFEJSARDJQFD-UHFFFAOYSA-N
CSID:3506836, http://www.chemspider.com/Chemical-Structure.3506836.html (accessed 01:53, May 10, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.15 (Adapted Stein & Brown method) Melting Pt (deg C): 239.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-012 (Modified Grain method) Subcooled liquid VP: 9.54E-010 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): 2.583 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.237E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -12.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4203 Biowin2 (Non-Linear Model) : 0.2983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9004 (months ) Biowin4 (Primary Survey Model) : 3.3509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4124 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9885 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): 1.27E-007 Pa (9.54E-010 mm Hg) Log Koa (Koawin est ): 15.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.6 Octanol/air (Koa) model: 1.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5089 E-12 cm3/molecule-sec Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.381E+004 Log Koc: 4.140 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 = 1.757 (BCF = 57.15) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 5.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.006E+011 hours (8.356E+009 days) Half-Life from Model Lake : 2.188E+012 hours (9.116E+010 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 4.26e-005 10.5 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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