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3-Ethoxy-N-[2-(1-naphthyl)-2H-benzotriazol-5-yl]benzamide
CCOc1cccc(c1)C(=O)Nc2ccc3c(c2)nn(n3)c4cccc5c4cccc5
InChI=1S/C25H20N4O2/c1-2-31-20-10-5-9-18(15-20)25(30)26-19-13-14-22-23(16-19)28-29(27-22)24-12-6-8-17-7-3-4-11-21(17)24/h3-16H,2H2,1H3,(H,26,30)
JLMAPRDKJPIWTN-UHFFFAOYSA-N
CSID:1118882, http://www.chemspider.com/Chemical-Structure.1118882.html (accessed 12:49, Apr 25, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.31 (Adapted Stein & Brown method) Melting Pt (deg C): 281.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.72E-015 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 0.005297 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.804E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -16.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8951 Biowin2 (Non-Linear Model) : 0.8955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1842 (months ) Biowin4 (Primary Survey Model) : 3.5410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0163 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9434 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): 5.29E-010 Pa (3.97E-012 mm Hg) Log Koa (Koawin est ): 21.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E+003 Octanol/air (Koa) model: 1.59E+009 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 = 59.1298 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.171 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 : 7.354E+006 Log Koc: 6.867 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 = 3.447 (BCF = 2799) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 9.27E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.276E+015 hours (5.319E+013 days) Half-Life from Model Lake : 1.393E+016 hours (5.802E+014 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 1.4e-006 4.34 1000 Water 4.51 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.09e+003 hr
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