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4-Methyl-5-[3-(4-morpholinyl)propyl]-2-phenyl-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione
Cc1c2c(cc(=O)n1CCCN3CCOCC3)[nH]n(c2=O)c4ccccc4
InChI=1S/C20H24N4O3/c1-15-19-17(21-24(20(19)26)16-6-3-2-4-7-16)14-18(25)23(15)9-5-8-22-10-12-27-13-11-22/h2-4,6-7,14,21H,5,8-13H2,1H3
KKZHIWZZWZTFIC-UHFFFAOYSA-N
CSID:3340875, http://www.chemspider.com/Chemical-Structure.3340875.html (accessed 16:17, May 18, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.10 (Adapted Stein & Brown method) Melting Pt (deg C): 246.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-012 (Modified Grain method) Subcooled liquid VP: 3.69E-010 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): 2488 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 1.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -16.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3578 Biowin2 (Non-Linear Model) : 0.0328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0893 (months ) Biowin4 (Primary Survey Model) : 3.2287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4388 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8780 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): 4.92E-008 Pa (3.69E-010 mm Hg) Log Koa (Koawin est ): 15.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61 Octanol/air (Koa) model: 327 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 = 260.7473 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.535 Min 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 : 1605 Log Koc: 3.205 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 = 0.500 (BCF = 3.162) log Kow used: -1.20 (estimated) Volatilization from Water: Henry LC: 1.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.688E+014 hours (4.037E+013 days) Half-Life from Model Lake : 1.057E+016 hours (4.404E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.38e-008 0.828 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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