4-(4-Phenyl-1-piperazinyl)-6-(1H-pyrazol-1-yl)pyrimidine
c1ccc(cc1)N2CCN(CC2)c3cc(ncn3)n4cccn4
InChI=1S/C17H18N6/c1-2-5-15(6-3-1)21-9-11-22(12-10-21)16-13-17(19-14-18-16)23-8-4-7-20-23/h1-8,13-14H,9-12H2
NTALYOZBOZOLLJ-UHFFFAOYSA-N
CSID:660486, http://www.chemspider.com/Chemical-Structure.660486.html (accessed 22:53, Mar 28, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.93 (Adapted Stein & Brown method) Melting Pt (deg C): 189.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.78E-009 (Modified Grain method) Subcooled liquid VP: 4.66E-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): 427.2 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14658 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.285E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -14.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3193 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0345 (months ) Biowin4 (Primary Survey Model) : 2.8346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2079 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5298 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): 6.21E-005 Pa (4.66E-007 mm Hg) Log Koa (Koawin est ): 16.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0483 Octanol/air (Koa) model: 3.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.794 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.7361 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3024 Log Koc: 3.481 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 = 0.581 (BCF = 3.814) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 7.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+013 hours (5.426E+011 days) Half-Life from Model Lake : 1.421E+014 hours (5.919E+012 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.29e-009 1.06 1000 Water 31 1.44e+003 1000 Soil 68.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.6e+003 hr
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