5-Methoxy-4-methyl-2-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
O=C2N(C(\OC)=N/N2c1ccccc1)C CopyCopied
InChI=1S/C10H11N3O2/c1-12-9(15-2)11-13(10(12)14)8-6-4-3-5-7-8/h3-7H,1-2H3 CopyCopied
WPKARNQXOKSGFO-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
3H-1,2,4-triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl-2-phenyl-
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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.29 (Adapted Stein & Brown method) Melting Pt (deg C): 120.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000212 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): 4745 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3628.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.366E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -8.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7779 Biowin2 (Non-Linear Model) : 0.8692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7677 (weeks ) Biowin4 (Primary Survey Model) : 3.5565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1435 Biowin6 (MITI Non-Linear Model): 0.0596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4180 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): 0.0283 Pa (0.000212 mm Hg) Log Koa (Koawin est ): 9.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000106 Octanol/air (Koa) model: 0.000802 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00382 Mackay model : 0.00842 Octanol/air (Koa) model: 0.0603 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8037 E-12 cm3/molecule-sec Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00612 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.17 Log Koc: 1.259 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 = 0.146 (BCF = 1.399) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 9.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.904E+006 hours (3.71E+005 days) Half-Life from Model Lake : 9.713E+007 hours (4.047E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00209 17.3 1000 Water 33.7 360 1000 Soil 66.2 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 616 hr
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