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4-Methoxy-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
Cc1ccccc1c2nc3cc(ccc3o2)NC(=O)c4ccc(c(c4)[N+](=O)[O-])OC
InChI=1S/C22H17N3O5/c1-13-5-3-4-6-16(13)22-24-17-12-15(8-10-19(17)30-22)23-21(26)14-7-9-20(29-2)18(11-14)25(27)28/h3-12H,1-2H3,(H,23,26)
NDVJOQSUNZQSLI-UHFFFAOYSA-N
CSID:875565, http://www.chemspider.com/Chemical-Structure.875565.html (accessed 16:22, May 21, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.84 (Adapted Stein & Brown method) Melting Pt (deg C): 270.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-014 (Modified Grain method) Subcooled liquid VP: 1.75E-011 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): 0.1308 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.420E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -15.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6472 Biowin2 (Non-Linear Model) : 0.5716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9509 (months ) Biowin4 (Primary Survey Model) : 3.3714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2296 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1735 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): 2.33E-009 Pa (1.75E-011 mm Hg) Log Koa (Koawin est ): 20.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+003 Octanol/air (Koa) model: 8.51E+007 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 = 25.8676 E-12 cm3/molecule-sec Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.962 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 : 6.846E+005 Log Koc: 5.835 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 = 2.869 (BCF = 739.9) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.08E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.818E+014 hours (1.591E+013 days) Half-Life from Model Lake : 4.165E+015 hours (1.735E+014 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 1.27e-006 9.92 1000 Water 7.34 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.18e+003 hr
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