N-(4-Methylbenzyl)-2-{5-[4-(4-morpholinyl)phenyl]-2H-tetrazol-2-yl}acetamide
O=C(NCc1ccc(cc1)C)Cn2nc(nn2)c4ccc(N3CCOCC3)cc4 CopyCopied
InChI=1S/C21H24N6O2/c1-16-2-4-17(5-3-16)14-22-20(28)15-27-24-21(23-25-27)18-6-8-19(9-7-18)26-10-12-29-13-11-26/h2-9H,10-15H2,1H3,(H,22,28) CopyCopied
FMDUXNHIANQBKQ-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.78 (Adapted Stein & Brown method) Melting Pt (deg C): 260.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-013 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 86.8 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19331 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.059E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -15.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2729 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9393 (months ) Biowin4 (Primary Survey Model) : 3.1207 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2323 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6605 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): 8.84E-009 Pa (6.63E-011 mm Hg) Log Koa (Koawin est ): 17.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 339 Octanol/air (Koa) model: 1.37E+005 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 = 196.0586 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 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 : 8.563E+004 Log Koc: 4.933 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 = 0.737 (BCF = 5.462) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.58E+014 hours (1.492E+013 days) Half-Life from Model Lake : 3.905E+015 hours (1.627E+014 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 5.96e-007 1.31 1000 Water 26.1 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.77e+003 hr
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