2-{2-[(2-Furylmethyl)amino]-2-oxoethoxy}-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
c1ccc(c(c1)C(=O)NCCNc2ccc(cc2)[N+](=O)[O-])OCC(=O)NCc3ccco3
InChI=1S/C22H22N4O6/c27-21(25-14-18-4-3-13-31-18)15-32-20-6-2-1-5-19(20)22(28)24-12-11-23-16-7-9-17(10-8-16)26(29)30/h1-10,13,23H,11-12,14-15H2,(H,24,28)(H,25,27)
WKDOMHXLBXAQMB-UHFFFAOYSA-N
CSID:2234437, http://www.chemspider.com/Chemical-Structure.2234437.html (accessed 02:35, Apr 20, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.17 (Adapted Stein & Brown method) Melting Pt (deg C): 299.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-016 (Modified Grain method) Subcooled liquid VP: 3.91E-013 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): 4.846 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.024E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -17.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5522 Biowin2 (Non-Linear Model) : 0.4995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7592 (months ) Biowin4 (Primary Survey Model) : 3.4864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3061 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5926 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): 5.21E-011 Pa (3.91E-013 mm Hg) Log Koa (Koawin est ): 20.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E+004 Octanol/air (Koa) model: 2.33E+008 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 = 160.0673 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.771E+004 Log Koc: 4.443 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 = 1.609 (BCF = 40.62) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 2.58E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.752E+016 hours (1.98E+015 days) Half-Life from Model Lake : 5.184E+017 hours (2.16E+016 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 6.73e-007 1.6 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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