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[1-(4-Bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl](4-morpholinyl)methanone
Cc1c(nnn1c2ccc(cc2)Br)C(=O)N3CCOCC3
InChI=1S/C14H15BrN4O2/c1-10-13(14(20)18-6-8-21-9-7-18)16-17-19(10)12-4-2-11(15)3-5-12/h2-5H,6-9H2,1H3
AQDWLYVZTMAMJD-UHFFFAOYSA-N
CSID:20523775, http://www.chemspider.com/Chemical-Structure.20523775.html (accessed 03:43, Jul 4, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.51 (Adapted Stein & Brown method) Melting Pt (deg C): 192.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method) Subcooled liquid VP: 3.2E-007 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): 258.8 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.892E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -14.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3875 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1493 (months ) Biowin4 (Primary Survey Model) : 3.3147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1154 Biowin6 (MITI Non-Linear Model): 0.0266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2226 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 16.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 7.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0283 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2068 Log Koc: 3.315 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 = 0.537 (BCF = 3.442) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 3.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.366E+013 hours (1.402E+012 days) Half-Life from Model Lake : 3.672E+014 hours (1.53E+013 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.3e-009 4.5 1000 Water 32.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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