4-Methyl-6-phenyl-3-[4-(2-pyrimidinyl)-1-piperazinyl]pyridazine
Cc1cc(nnc1N2CCN(CC2)c3ncccn3)c4ccccc4
InChI=1S/C19H20N6/c1-15-14-17(16-6-3-2-4-7-16)22-23-18(15)24-10-12-25(13-11-24)19-20-8-5-9-21-19/h2-9,14H,10-13H2,1H3
ASVQCPUSQNFHHU-UHFFFAOYSA-N
CSID:9690270, http://www.chemspider.com/Chemical-Structure.9690270.html (accessed 08:23, Apr 19, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.63 (Adapted Stein & Brown method) Melting Pt (deg C): 223.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-011 (Modified Grain method) Subcooled liquid VP: 7.31E-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): 4.438 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.450E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -9.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3615 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9021 (months ) Biowin4 (Primary Survey Model) : 2.7285 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2521 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8061 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): 9.75E-007 Pa (7.31E-009 mm Hg) Log Koa (Koawin est ): 13.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08 Octanol/air (Koa) model: 7.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2557 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9222 Log Koc: 3.965 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 = 2.231 (BCF = 170.2) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 5.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+008 hours (8.79E+006 days) Half-Life from Model Lake : 2.301E+009 hours (9.589E+007 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.00408 3.93 1000 Water 8.92 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.67 1.3e+004 0 Persistence Time: 2.81e+003 hr
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