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[1-Phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]methanone
O=C(N2CCN(c1ncccn1)CC2)c4cn(nc4c3cccnc3)c5ccccc5
InChI=1S/C23H21N7O/c31-22(28-12-14-29(15-13-28)23-25-10-5-11-26-23)20-17-30(19-7-2-1-3-8-19)27-21(20)18-6-4-9-24-16-18/h1-11,16-17H,12-15H2
VZDLRURPQACSBO-UHFFFAOYSA-N
CSID:7682715, http://www.chemspider.com/Chemical-Structure.7682715.html (accessed 21:08, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.30 (Adapted Stein & Brown method) Melting Pt (deg C): 262.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 100.5 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.115 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.411E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -18.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5301 Biowin2 (Non-Linear Model) : 0.0993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7887 (months ) Biowin4 (Primary Survey Model) : 3.1577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3179 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6680 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): 6.33E-009 Pa (4.75E-011 mm Hg) Log Koa (Koawin est ): 20.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 474 Octanol/air (Koa) model: 7.66E+007 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 = 77.9462 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.647 Hrs 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 : 2.244E+004 Log Koc: 4.351 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 = 0.574 (BCF = 3.747) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 3.5E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.393E+017 hours (1.414E+016 days) Half-Life from Model Lake : 3.702E+018 hours (1.542E+017 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 1.01e-009 3.29 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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