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3-[(4-Butylphenyl)amino]-6-methyl-1,2,4-triazin-5(2H)-one
CCCCc1ccc(cc1)Nc2[nH]nc(c(=O)n2)C
InChI=1S/C14H18N4O/c1-3-4-5-11-6-8-12(9-7-11)15-14-16-13(19)10(2)17-18-14/h6-9H,3-5H2,1-2H3,(H2,15,16,18,19)
FFEAHFYORVIVAK-UHFFFAOYSA-N
CSID:1275966, http://www.chemspider.com/Chemical-Structure.1275966.html (accessed 07:08, May 7, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.89 (Adapted Stein & Brown method) Melting Pt (deg C): 227.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 4E-009 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): 66.66 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2230.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -9.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5539 Biowin2 (Non-Linear Model) : 0.4636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7168 (weeks-months) Biowin4 (Primary Survey Model) : 3.5672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1372 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3701 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 12.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 2.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3792 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.036E+004 Log Koc: 4.482 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 = 1.557 (BCF = 36.09) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 2.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.705E+008 hours (1.544E+007 days) Half-Life from Model Lake : 4.042E+009 hours (1.684E+008 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.0061 2.15 1000 Water 13.5 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.264 8.1e+003 0 Persistence Time: 1.69e+003 hr
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