Try beta.chemspider
5-{[4-(4-Methyl-1-piperazinyl)phenyl]amino}-1,2,4-triazin-3(2H)-one
O=C1\N=C(/C=N\N1)Nc2ccc(cc2)N3CCN(C)CC3
InChI=1S/C14H18N6O/c1-19-6-8-20(9-7-19)12-4-2-11(3-5-12)16-13-10-15-18-14(21)17-13/h2-5,10H,6-9H2,1H3,(H2,16,17,18,21)
ZRSYSGCRSZHBMW-UHFFFAOYSA-N
CSID:5858983, http://www.chemspider.com/Chemical-Structure.5858983.html (accessed 16:29, May 21, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.71 (Adapted Stein & Brown method) Melting Pt (deg C): 213.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-010 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 537 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6696e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -14.530 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0330 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9218 (months ) Biowin4 (Primary Survey Model) : 2.7502 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3424 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4933 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): 3.32E-006 Pa (2.49E-008 mm Hg) Log Koa (Koawin est ): 14.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.904 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.3871 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.574 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.362E+004 Log Koc: 4.527 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: 0.15 (estimated) Volatilization from Water: Henry LC: 7.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.372E+013 hours (5.718E+011 days) Half-Life from Model Lake : 1.497E+014 hours (6.237E+012 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 4.24e-008 0.819 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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