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1-[5-Methyl-1-(4-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone
Cc1c(nnn1c2ccc(cc2)[N+](=O)[O-])C(=O)C
InChI=1S/C11H10N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3
GRYHGXJSURODIQ-UHFFFAOYSA-N
CSID:470356, http://www.chemspider.com/Chemical-Structure.470356.html (accessed 02:12, Jul 8, 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) = 1.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.42 (Adapted Stein & Brown method) Melting Pt (deg C): 162.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-005 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): 912.2 log Kow used: 1.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7640.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.751E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.22 (KowWin est) Log Kaw used: -11.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3868 Biowin2 (Non-Linear Model) : 0.0535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3881 (weeks-months) Biowin4 (Primary Survey Model) : 3.2934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0155 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6029 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 12.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 2.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7614 E-12 cm3/molecule-sec Half-Life = 14.049 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1842 Log Koc: 3.265 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 = -0.598 (BCF = 0.2523) log Kow used: 1.22 (estimated) Volatilization from Water: Henry LC: 4.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.122E+010 hours (8.841E+008 days) Half-Life from Model Lake : 2.315E+011 hours (9.644E+009 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 5.79e-007 337 1000 Water 37.7 900 1000 Soil 62.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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