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N-[4-(4-Morpholinyl)phenyl]-4-nitrobenzamide
c1cc(ccc1C(=O)Nc2ccc(cc2)N3CCOCC3)[N+](=O)[O-]
InChI=1S/C17H17N3O4/c21-17(13-1-5-16(6-2-13)20(22)23)18-14-3-7-15(8-4-14)19-9-11-24-12-10-19/h1-8H,9-12H2,(H,18,21)
ONWDBWGQAYVOML-UHFFFAOYSA-N
CSID:591907, http://www.chemspider.com/Chemical-Structure.591907.html (accessed 19:38, May 9, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.41 (Adapted Stein & Brown method) Melting Pt (deg C): 220.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-011 (Modified Grain method) Subcooled liquid VP: 9.93E-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): 36.86 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.383E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -13.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0558 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9885 (months ) Biowin4 (Primary Survey Model) : 3.1748 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2614 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5215 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): 1.32E-006 Pa (9.93E-009 mm Hg) Log Koa (Koawin est ): 15.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27 Octanol/air (Koa) model: 2.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6398 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 485.8 Log Koc: 2.686 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 = 1.077 (BCF = 11.95) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 5.25E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.018E+012 hours (8.407E+010 days) Half-Life from Model Lake : 2.201E+013 hours (9.171E+011 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 4.27e-007 1.69 1000 Water 17.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 2.2e+003 hr
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