(4-Methoxy-1-phenyl-1H-pyrazol-3-yl)[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]methanone
Cn1c2c(cn1)c(ncn2)N3CCN(CC3)C(=O)c4c(cn(n4)c5ccccc5)OC
InChI=1S/C21H22N8O2/c1-26-19-16(12-24-26)20(23-14-22-19)27-8-10-28(11-9-27)21(30)18-17(31-2)13-29(25-18)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3
NRHXZNCXAGGPBD-UHFFFAOYSA-N
CSID:11794606, http://www.chemspider.com/Chemical-Structure.11794606.html (accessed 11:25, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.91 (Adapted Stein & Brown method) Melting Pt (deg C): 262.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 5.17E-011 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): 76.22 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.463E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -22.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8132 Biowin2 (Non-Linear Model) : 0.8295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9293 (months ) Biowin4 (Primary Survey Model) : 3.2434 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1503 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8131 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): 6.89E-009 Pa (5.17E-011 mm Hg) Log Koa (Koawin est ): 24.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 435 Octanol/air (Koa) model: 3.98E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 446.7540 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.238 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2787 Log Koc: 3.445 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 = 0.643 (BCF = 4.393) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 8.28E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+021 hours (6.027E+019 days) Half-Life from Model Lake : 1.578E+022 hours (6.575E+020 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 2.11e-013 0.575 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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