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- Double-bond stereo
(4Z)-2-(4-Fluorophenyl)-4-(1-{[2-(4-hydroxyphenyl)ethyl]amino}ethylidene)-5-(4-methoxyphenyl)-2,4-dihydro-3H-pyrazol-3-one
C/C(=C/1\C(=NN(C1=O)c2ccc(cc2)F)c3ccc(cc3)OC)/NCCc4ccc(cc4)O
InChI=1S/C26H24FN3O3/c1-17(28-16-15-18-3-11-22(31)12-4-18)24-25(19-5-13-23(33-2)14-6-19)29-30(26(24)32)21-9-7-20(27)8-10-21/h3-14,28,31H,15-16H2,1-2H3/b24-17-
YZFUTKLBRRKFMK-ULJHMMPZSA-N
CSID:12267141, http://www.chemspider.com/Chemical-Structure.12267141.html (accessed 16:35, May 23, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.49 (Adapted Stein & Brown method) Melting Pt (deg C): 264.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.98E-015 (Modified Grain method) Subcooled liquid VP: 2.92E-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): 0.1393 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.937E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -16.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1817 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7556 (months ) Biowin4 (Primary Survey Model) : 3.3100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2099 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1280 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): 3.89E-010 Pa (2.92E-012 mm Hg) Log Koa (Koawin est ): 21.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+003 Octanol/air (Koa) model: 8.34E+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 = 169.6303 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 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 Reaction With Nitrate Radicals May Be Important! 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 : 4.247E+006 Log Koc: 6.628 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 = 3.482 (BCF = 3031) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 1.94E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.37E+014 hours (2.654E+013 days) Half-Life from Model Lake : 6.949E+015 hours (2.895E+014 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 3.53e-006 1.42 1000 Water 4.34 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 32.5 1.3e+004 0 Persistence Time: 4.16e+003 hr
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