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- Double-bond stereo
(4Z)-4-{1-[(4-Methyl-1-piperazinyl)amino]ethylidene}-2,5-diphenyl-2,4-dihydro-3H-pyrazol-3-one
C/C(=C/1\C(=NN(C1=O)c2ccccc2)c3ccccc3)/NN4CCN(CC4)C
InChI=1S/C22H25N5O/c1-17(23-26-15-13-25(2)14-16-26)20-21(18-9-5-3-6-10-18)24-27(22(20)28)19-11-7-4-8-12-19/h3-12,23H,13-16H2,1-2H3/b20-17-
KDXOHUSFTQEQDQ-JZJYNLBNSA-N
CSID:12267117, http://www.chemspider.com/Chemical-Structure.12267117.html (accessed 13:57, May 5, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.99 (Adapted Stein & Brown method) Melting Pt (deg C): 231.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-009 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): 22.14 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54343 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 : 6.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.303E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -15.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6197 Biowin2 (Non-Linear Model) : 0.2793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1586 (months ) Biowin4 (Primary Survey Model) : 3.0278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7008 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3959 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): 3.31E-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 18.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 4.28E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.9492 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.45E+005 Log Koc: 5.538 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 = 1.366 (BCF = 23.25) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 6.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+014 hours (7.034E+012 days) Half-Life from Model Lake : 1.842E+015 hours (7.674E+013 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 2.01e-008 1.15 1000 Water 12.8 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.157 1.3e+004 0 Persistence Time: 2.5e+003 hr
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