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2-[2-(2H-Benzotriazol-2-yl)-4-methylphenoxy]-N-(2-pyridinyl)acetamide
Cc1ccc(c(c1)n2nc3ccccc3n2)OCC(=O)Nc4ccccn4
InChI=1S/C20H17N5O2/c1-14-9-10-18(27-13-20(26)22-19-8-4-5-11-21-19)17(12-14)25-23-15-6-2-3-7-16(15)24-25/h2-12H,13H2,1H3,(H,21,22,26)
DDPDFCLICHZMJQ-UHFFFAOYSA-N
CSID:1241805, http://www.chemspider.com/Chemical-Structure.1241805.html (accessed 23:25, Jun 15, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.85 (Adapted Stein & Brown method) Melting Pt (deg C): 251.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-010 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): 3.867 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 559.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.695E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -17.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8186 Biowin2 (Non-Linear Model) : 0.8562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0036 (months ) Biowin4 (Primary Survey Model) : 3.5245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1126 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3082 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): 2.75E-008 Pa (2.06E-010 mm Hg) Log Koa (Koawin est ): 21.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 109 Octanol/air (Koa) model: 1.09E+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 = 26.5973 E-12 cm3/molecule-sec Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.826 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 : 2.533E+005 Log Koc: 5.404 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 = 2.138 (BCF = 137.5) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.7E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.111E+016 hours (1.713E+015 days) Half-Life from Model Lake : 4.485E+017 hours (1.869E+016 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 9.4e-010 9.65 1000 Water 8.89 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.87e+003 hr
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