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2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-methyl-6-(4-phenyl-1-piperazinyl)pyrimidine
Cc1cc(n(n1)c2nc(cc(n2)N3CCN(CC3)c4ccccc4)C)C
InChI=1S/C20H24N6/c1-15-14-19(22-20(21-15)26-17(3)13-16(2)23-26)25-11-9-24(10-12-25)18-7-5-4-6-8-18/h4-8,13-14H,9-12H2,1-3H3
FBQWJGAANBICJK-UHFFFAOYSA-N
CSID:571653, http://www.chemspider.com/Chemical-Structure.571653.html (accessed 15:16, May 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.72 (Adapted Stein & Brown method) Melting Pt (deg C): 205.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-010 (Modified Grain method) Subcooled liquid VP: 6.29E-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): 30.92 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 442.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.131E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4632 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7170 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5683 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2334 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3588 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): 8.39E-006 Pa (6.29E-008 mm Hg) Log Koa (Koawin est ): 17.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.358 Octanol/air (Koa) model: 2.9E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1441 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.312E+004 Log Koc: 4.118 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 = 1.384 (BCF = 24.2) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.031E+013 hours (4.296E+011 days) Half-Life from Model Lake : 1.125E+014 hours (4.687E+012 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 5.29e-009 1.06 1000 Water 9.39 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 0.132 3.89e+004 0 Persistence Time: 5.51e+003 hr
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