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2-[5-(2-Methoxyphenoxy)-3-nitro-1H-1,2,4-triazol-1-yl]acetamide
COc1ccccc1Oc2nc(nn2CC(=O)N)[N+](=O)[O-]
InChI=1S/C11H11N5O5/c1-20-7-4-2-3-5-8(7)21-11-13-10(16(18)19)14-15(11)6-9(12)17/h2-5H,6H2,1H3,(H2,12,17)
SOJDPCBGJCYKCJ-UHFFFAOYSA-N
CSID:1052623, http://www.chemspider.com/Chemical-Structure.1052623.html (accessed 02:03, Jun 1, 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) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.67 (Adapted Stein & Brown method) Melting Pt (deg C): 206.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-010 (Modified Grain method) Subcooled liquid VP: 5.96E-008 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): 680.6 log Kow used: -0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 95914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.048E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.47 (KowWin est) Log Kaw used: -14.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7769 Biowin2 (Non-Linear Model) : 0.9714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2111 (months ) Biowin4 (Primary Survey Model) : 3.6760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2519 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0251 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): 7.95E-006 Pa (5.96E-008 mm Hg) Log Koa (Koawin est ): 14.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.378 Octanol/air (Koa) model: 80.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4305 E-12 cm3/molecule-sec Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1642 Log Koc: 3.215 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 = 0.500 (BCF = 3.162) log Kow used: -0.47 (estimated) Volatilization from Water: Henry LC: 2.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.963E+013 hours (1.651E+012 days) Half-Life from Model Lake : 4.323E+014 hours (1.801E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.25e-009 12.6 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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