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N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(phenylsulfonyl)-4-piperidinecarboxamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)C3CCN(CC3)S(=O)(=O)c4ccccc4
InChI=1S/C23H26N4O4S/c1-17-21(23(29)27(25(17)2)19-9-5-3-6-10-19)24-22(28)18-13-15-26(16-14-18)32(30,31)20-11-7-4-8-12-20/h3-12,18H,13-16H2,1-2H3,(H,24,28)
GXRRSYPWMFVBBN-UHFFFAOYSA-N
CSID:1006081, http://www.chemspider.com/Chemical-Structure.1006081.html (accessed 06:06, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.56 (Adapted Stein & Brown method) Melting Pt (deg C): 300.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-016 (Modified Grain method) Subcooled liquid VP: 3.59E-013 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): 93.93 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.936E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -13.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9975 Biowin2 (Non-Linear Model) : 0.9450 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1845 (months ) Biowin4 (Primary Survey Model) : 3.4071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3392 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8495 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): 4.79E-011 Pa (3.59E-013 mm Hg) Log Koa (Koawin est ): 15.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+004 Octanol/air (Koa) model: 337 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 = 66.1243 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.941 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 6.912E+004 Log Koc: 4.840 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 = 0.356 (BCF = 2.272) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 4.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.986E+012 hours (1.244E+011 days) Half-Life from Model Lake : 3.258E+013 hours (1.357E+012 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0195 3.35 1000 Water 38.1 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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