Try beta.chemspider
4-(3-Chlorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one
Cc1c2c(n(n1)c3nc(cnn3)c4ccc(cc4)F)NC(=O)CC2c5cccc(c5)Cl
InChI=1S/C22H16ClFN6O/c1-12-20-17(14-3-2-4-15(23)9-14)10-19(31)27-21(20)30(29-12)22-26-18(11-25-28-22)13-5-7-16(24)8-6-13/h2-9,11,17H,10H2,1H3,(H,27,31)
RILFPFXOFUVJLN-UHFFFAOYSA-N
CSID:20319581, http://www.chemspider.com/Chemical-Structure.20319581.html (accessed 10:43, May 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.53 (Adapted Stein & Brown method) Melting Pt (deg C): 291.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-012 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): 14.27 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.75E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.092E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -18.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1324 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4207 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3060 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5661 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 20.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 1.86E+008 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 = 49.8962 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.572 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 : 1.946E+005 Log Koc: 5.289 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 = 1.206 (BCF = 16.08) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 9.75E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.252E+017 hours (5.218E+015 days) Half-Life from Model Lake : 1.366E+018 hours (5.692E+016 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 4.73e-008 5.15 1000 Water 12.6 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.63e+003 hr
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