N-{2-[Benzyl(2-furylmethyl)amino]-2-oxoethyl}-4-chloro-N-(3-methoxypropyl)-3-nitrobenzamide
COCCCN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
InChI=1S/C25H26ClN3O6/c1-34-13-6-12-27(25(31)20-10-11-22(26)23(15-20)29(32)33)18-24(30)28(17-21-9-5-14-35-21)16-19-7-3-2-4-8-19/h2-5,7-11,14-15H,6,12-13,16-18H2,1H3
DZVXVBLGWPHHNU-UHFFFAOYSA-N
CSID:2552209, http://www.chemspider.com/Chemical-Structure.2552209.html (accessed 09:17, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.96 (Adapted Stein & Brown method) Melting Pt (deg C): 276.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.91E-012 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): 1.023 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.553E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -14.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2231 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6231 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5248 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9951 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): 1.05E-009 Pa (7.91E-012 mm Hg) Log Koa (Koawin est ): 17.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 4.7E+004 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 = 162.7370 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 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 : 1.574E+005 Log Koc: 5.197 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 = 1.514 (BCF = 32.65) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 9.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+013 hours (5.629E+011 days) Half-Life from Model Lake : 1.474E+014 hours (6.141E+012 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 4.75e-005 1.58 1000 Water 7.74 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 0.162 3.89e+004 0 Persistence Time: 6.1e+003 hr
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