Try beta.chemspider
1-{4-[3-(4-Fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}-2-(3-methoxyphenoxy)ethanone
COc1cccc(c1)OCC(=O)N2CCN(CC2)c3c4c(ncn3)n(nn4)c5ccc(cc5)F
InChI=1S/C23H22FN7O3/c1-33-18-3-2-4-19(13-18)34-14-20(32)29-9-11-30(12-10-29)22-21-23(26-15-25-22)31(28-27-21)17-7-5-16(24)6-8-17/h2-8,13,15H,9-12,14H2,1H3
MCXQFHFBKNRFJC-UHFFFAOYSA-N
CSID:20965012, http://www.chemspider.com/Chemical-Structure.20965012.html (accessed 05:32, Jun 13, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.60 (Adapted Stein & Brown method) Melting Pt (deg C): 270.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-014 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 20.83 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9366.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.691E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -21.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0144 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3428 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0144 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8431 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): 2.23E-009 Pa (1.67E-011 mm Hg) Log Koa (Koawin est ): 23.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+003 Octanol/air (Koa) model: 1.69E+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 = 326.0533 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.619 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 : 7.952E+005 Log Koc: 5.900 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 = 0.895 (BCF = 7.856) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 4.16E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.03E+020 hours (1.262E+019 days) Half-Life from Model Lake : 3.305E+021 hours (1.377E+020 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 1.79e-012 0.787 1000 Water 21.5 4.32e+003 1000 Soil 78.4 8.64e+003 1000 Sediment 0.0953 3.89e+004 0 Persistence Time: 3.2e+003 hr
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