4-Benzyl-2-(1-methyl-4-piperidinyl)-5-phenyl-1,2-dihydro-3H-pyrazol-3-one
CN1CCC(CC1)n2c(=O)c(c([nH]2)c3ccccc3)Cc4ccccc4
InChI=1S/C22H25N3O/c1-24-14-12-19(13-15-24)25-22(26)20(16-17-8-4-2-5-9-17)21(23-25)18-10-6-3-7-11-18/h2-11,19,23H,12-16H2,1H3
KMGARVOVYXNAOF-UHFFFAOYSA-N
CSID:88969, http://www.chemspider.com/Chemical-Structure.88969.html (accessed 16:00, Apr 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.27 (Adapted Stein & Brown method) Melting Pt (deg C): 219.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-010 (Modified Grain method) MP (exp database): 182 dec deg C Subcooled liquid VP: 1.19E-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): 20.01 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5419.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.306E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -14.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6877 Biowin2 (Non-Linear Model) : 0.5068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1457 (months ) Biowin4 (Primary Survey Model) : 2.9997 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6611 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3987 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): 1.59E-006 Pa (1.19E-008 mm Hg) Log Koa (Koawin est ): 16.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89 Octanol/air (Koa) model: 2.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.2048 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.012E+005 Log Koc: 5.955 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 = 1.560 (BCF = 36.28) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 2.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.566E+012 hours (1.903E+011 days) Half-Life from Model Lake : 4.981E+013 hours (2.076E+012 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 4.94e-008 0.756 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
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