2-[(2-Methoxyethyl)amino]-N-(6-methyl-2-pyridinyl)-5-nitrobenzamide
Cc1cccc(n1)NC(=O)c2cc(ccc2NCCOC)[N+](=O)[O-]
InChI=1S/C16H18N4O4/c1-11-4-3-5-15(18-11)19-16(21)13-10-12(20(22)23)6-7-14(13)17-8-9-24-2/h3-7,10,17H,8-9H2,1-2H3,(H,18,19,21)
MMTNSFNOVSGUMC-UHFFFAOYSA-N
CSID:2239190, http://www.chemspider.com/Chemical-Structure.2239190.html (accessed 11:31, Mar 28, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.76 (Adapted Stein & Brown method) Melting Pt (deg C): 221.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-011 (Modified Grain method) Subcooled liquid VP: 8.65E-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): 12.6 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 335.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.342E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -17.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1856 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8127 (months ) Biowin4 (Primary Survey Model) : 3.2628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3313 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8118 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): 1.15E-006 Pa (8.65E-009 mm Hg) Log Koa (Koawin est ): 20.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6 Octanol/air (Koa) model: 1.39E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3861 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 555.6 Log Koc: 2.745 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 = 1.833 (BCF = 68.15) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 8.4E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.267E+016 hours (5.278E+014 days) Half-Life from Model Lake : 1.382E+017 hours (5.758E+015 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 6.22e-011 5.2 1000 Water 9.66 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.491 1.3e+004 0 Persistence Time: 2.78e+003 hr
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