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4-Butyl-4-[2-oxo-2-(1-piperidinyl)ethyl]-1,2-diphenyl-3,5-pyrazolidinedione
CCCCC1(C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)CC(=O)N4CCCCC4
InChI=1S/C26H31N3O3/c1-2-3-17-26(20-23(30)27-18-11-6-12-19-27)24(31)28(21-13-7-4-8-14-21)29(25(26)32)22-15-9-5-10-16-22/h4-5,7-10,13-16H,2-3,6,11-12,17-20H2,1H3
QRMIJGVGSZMHFY-UHFFFAOYSA-N
CSID:2192657, http://www.chemspider.com/Chemical-Structure.2192657.html (accessed 06:04, Apr 24, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.35 (Adapted Stein & Brown method) Melting Pt (deg C): 276.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-014 (Modified Grain method) Subcooled liquid VP: 7.73E-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): 0.6975 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.945 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.055E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -12.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9320 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3171 (weeks-months) Biowin4 (Primary Survey Model) : 3.5531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4774 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): 1.03E-009 Pa (7.73E-012 mm Hg) Log Koa (Koawin est ): 16.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+003 Octanol/air (Koa) model: 9.55E+003 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 = 63.4340 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.023 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 : 1.821E+006 Log Koc: 6.260 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 = 2.396 (BCF = 248.6) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 6.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.853E+011 hours (7.72E+009 days) Half-Life from Model Lake : 2.021E+012 hours (8.421E+010 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.0099 4.05 1000 Water 11.3 900 1000 Soil 85.9 1.8e+003 1000 Sediment 2.79 8.1e+003 0 Persistence Time: 1.81e+003 hr
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