- Double-bond stereo
(4Z)-2,5-Bis(4-methoxyphenyl)-4-{1-[(4-methyl-1-piperazinyl)amino]ethylidene}-2,4-dihydro-3H-pyrazol-3-one
C/C(=C/1\C(=NN(C1=O)c2ccc(cc2)OC)c3ccc(cc3)OC)/NN4CCN(CC4)C
InChI=1S/C24H29N5O3/c1-17(25-28-15-13-27(2)14-16-28)22-23(18-5-9-20(31-3)10-6-18)26-29(24(22)30)19-7-11-21(32-4)12-8-19/h5-12,25H,13-16H2,1-4H3/b22-17-
GKXNSKKMKMDCGN-XLNRJJMWSA-N
CSID:12789253, http://www.chemspider.com/Chemical-Structure.12789253.html (accessed 22:41, Apr 17, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.29 (Adapted Stein & Brown method) Melting Pt (deg C): 253.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-013 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 6.828 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13957 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 : 2.35E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.012E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -18.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5988 Biowin2 (Non-Linear Model) : 0.2886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8657 (months ) Biowin4 (Primary Survey Model) : 3.0856 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5046 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4445 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): 1.99E-008 Pa (1.49E-010 mm Hg) Log Koa (Koawin est ): 20.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 151 Octanol/air (Koa) model: 1.81E+008 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 = 234.9429 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 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 : 1.748E+005 Log Koc: 5.243 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 = 1.491 (BCF = 30.98) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 2.35E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.199E+016 hours (2.166E+015 days) Half-Life from Model Lake : 5.672E+017 hours (2.363E+016 days) Removal In Wastewater Treatment: Total removal: 4.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.48 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 1.26e-009 1.05 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.204 1.3e+004 0 Persistence Time: 2.61e+003 hr
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