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N-[3-Chloro-4-(4-morpholinyl)phenyl]-3-methyl-4-nitrobenzamide
Cc1cc(ccc1[N+](=O)[O-])C(=O)Nc2ccc(c(c2)Cl)N3CCOCC3
InChI=1S/C18H18ClN3O4/c1-12-10-13(2-4-16(12)22(24)25)18(23)20-14-3-5-17(15(19)11-14)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,20,23)
WPLJUYQKAYJJNP-UHFFFAOYSA-N
CSID:949062, http://www.chemspider.com/Chemical-Structure.949062.html (accessed 12:40, Aug 1, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.70 (Adapted Stein & Brown method) Melting Pt (deg C): 234.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.12E-012 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 1.802 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.503E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -13.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2066 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5999 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3744 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1046 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): 2.23E-007 Pa (1.67E-009 mm Hg) Log Koa (Koawin est ): 17.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.5 Octanol/air (Koa) model: 4.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6073 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 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 : 1328 Log Koc: 3.123 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 = 1.995 (BCF = 98.89) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 4.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.646E+012 hours (1.102E+011 days) Half-Life from Model Lake : 2.886E+013 hours (1.203E+012 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 6.41e-007 2.63 1000 Water 4.81 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.523 3.89e+004 0 Persistence Time: 7.58e+003 hr
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