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N-(4-Ethoxyphenyl)-2-{[6-(4-morpholinylsulfonyl)-1H-benzotriazol-1-yl]oxy}acetamide
CCOc1ccc(cc1)NC(=O)COn2c3cc(ccc3nn2)S(=O)(=O)N4CCOCC4
InChI=1S/C20H23N5O6S/c1-2-30-16-5-3-15(4-6-16)21-20(26)14-31-25-19-13-17(7-8-18(19)22-23-25)32(27,28)24-9-11-29-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,21,26)
IZOCLEMWJOKOSQ-UHFFFAOYSA-N
CSID:1569692, http://www.chemspider.com/Chemical-Structure.1569692.html (accessed 00:39, May 10, 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) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.32 (Adapted Stein & Brown method) Melting Pt (deg C): 294.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-016 (Modified Grain method) Subcooled liquid VP: 7.62E-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): 43.55 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1549.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5225 Biowin2 (Non-Linear Model) : 0.1156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0583 (months ) Biowin4 (Primary Survey Model) : 3.4547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1018 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9867 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): 1.02E-010 Pa (7.62E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.7284 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.327 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.601E+004 Log Koc: 4.204 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 = 0.500 (BCF = 3.162) log Kow used: 0.18 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.184E+014 hours (4.932E+012 days) Half-Life from Model Lake : 1.291E+015 hours (5.381E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000311 2.65 1000 Water 48.4 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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