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2-(1,3-Benzothiazol-2-yl)-4-methyl-5-(4-piperidinylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
Cc1c2c(cc(=O)n1CC3CCNCC3)[nH]n(c2=O)c4nc5ccccc5s4
InChI=1S/C20H21N5O2S/c1-12-18-15(10-17(26)24(12)11-13-6-8-21-9-7-13)23-25(19(18)27)20-22-14-4-2-3-5-16(14)28-20/h2-5,10,13,21,23H,6-9,11H2,1H3
PCJGKTJBNLTMBJ-UHFFFAOYSA-N
CSID:1234099, http://www.chemspider.com/Chemical-Structure.1234099.html (accessed 22:22, May 9, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.20 (Adapted Stein & Brown method) Melting Pt (deg C): 279.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-015 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 201.2 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8186e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.328E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -18.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9232 Biowin2 (Non-Linear Model) : 0.7675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2954 (weeks-months) Biowin4 (Primary Survey Model) : 3.5259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4972 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5039 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): 7.67E-010 Pa (5.75E-012 mm Hg) Log Koa (Koawin est ): 20.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+003 Octanol/air (Koa) model: 3.78E+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 = 230.7946 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 4.158E+005 Log Koc: 5.619 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 = 0.391 (BCF = 2.462) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 4.17E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.792E+017 hours (1.163E+016 days) Half-Life from Model Lake : 3.046E+018 hours (1.269E+017 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.51e-008 0.917 1000 Water 34.4 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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