N-[2-(4-Ethoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-methoxybenzamide
CCOc1ccc(cc1)n2nc3cc(c(cc3n2)NC(=O)c4ccc(cc4)OC)C
InChI=1S/C23H22N4O3/c1-4-30-19-11-7-17(8-12-19)27-25-21-13-15(2)20(14-22(21)26-27)24-23(28)16-5-9-18(29-3)10-6-16/h5-14H,4H2,1-3H3,(H,24,28)
KBOVBGDETFBBPX-UHFFFAOYSA-N
CSID:877621, http://www.chemspider.com/Chemical-Structure.877621.html (accessed 13:27, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.66 (Adapted Stein & Brown method) Melting Pt (deg C): 265.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-014 (Modified Grain method) Subcooled liquid VP: 3.44E-011 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): 0.6612 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.399E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -16.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0846 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0645 (months ) Biowin4 (Primary Survey Model) : 3.5582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2058 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8350 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): 4.59E-009 Pa (3.44E-011 mm Hg) Log Koa (Koawin est ): 20.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 654 Octanol/air (Koa) model: 1.8E+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 = 45.3694 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.829 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 : 7.635E+005 Log Koc: 5.883 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 = 2.591 (BCF = 390.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 6.2E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.894E+015 hours (7.894E+013 days) Half-Life from Model Lake : 2.067E+016 hours (8.611E+014 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 1.34e-007 5.66 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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