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4-Amino-3-(2-benzylidenehydrazino)-6-(2-methyl-2-propanyl)-1,2,4-triazin-5(4H)-one
CC(C)(C)c1c(=O)n(c(nn1)NN=Cc2ccccc2)N
InChI=1S/C14H18N6O/c1-14(2,3)11-12(21)20(15)13(19-17-11)18-16-9-10-7-5-4-6-8-10/h4-9H,15H2,1-3H3,(H,18,19)
ONCJZUQNLBBTAY-UHFFFAOYSA-N
CSID:3361865, http://www.chemspider.com/Chemical-Structure.3361865.html (accessed 21:47, Jun 15, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.18 (Adapted Stein & Brown method) Melting Pt (deg C): 192.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-009 (Modified Grain method) Subcooled liquid VP: 3.45E-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): 87.11 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3705e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -12.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5554 Biowin2 (Non-Linear Model) : 0.2726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3763 (weeks-months) Biowin4 (Primary Survey Model) : 3.2861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4125 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0373 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): 4.6E-005 Pa (3.45E-007 mm Hg) Log Koa (Koawin est ): 15.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0652 Octanol/air (Koa) model: 650 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.702 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0678 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.669E+004 Log Koc: 4.824 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 = 1.309 (BCF = 20.37) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.635E+011 hours (1.098E+010 days) Half-Life from Model Lake : 2.874E+012 hours (1.198E+011 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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-007 3.02 1000 Water 15.1 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.69e+003 hr
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