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5-(5-Chloro-2-hydroxybenzoyl)-1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
Cc1c(c(=O)n(n1C)c2ccccc2)n3cc(cc(c3=O)C#N)C(=O)c4cc(ccc4O)Cl
InChI=1S/C24H17ClN4O4/c1-14-21(24(33)29(27(14)2)18-6-4-3-5-7-18)28-13-16(10-15(12-26)23(28)32)22(31)19-11-17(25)8-9-20(19)30/h3-11,13,30H,1-2H3
XYQSUONEEVPZIW-UHFFFAOYSA-N
CSID:3596867, http://www.chemspider.com/Chemical-Structure.3596867.html (accessed 06:20, Jun 1, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.87 (Adapted Stein & Brown method) Melting Pt (deg C): 308.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-018 (Modified Grain method) Subcooled liquid VP: 5.28E-015 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): 2.976 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.091E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -16.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1136 Biowin2 (Non-Linear Model) : 0.9827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8934 (months ) Biowin4 (Primary Survey Model) : 3.1800 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1936 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2967 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): 7.04E-013 Pa (5.28E-015 mm Hg) Log Koa (Koawin est ): 20.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+006 Octanol/air (Koa) model: 6.27E+007 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 = 54.7453 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.345 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.178000 E-17 cm3/molecule-sec Half-Life = 0.973 Days (at 7E11 mol/cm3) Half-Life = 23.348 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 : 1.337E+004 Log Koc: 4.126 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 = 1.116 (BCF = 13.06) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 2.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.655E+015 hours (1.94E+014 days) Half-Life from Model Lake : 5.078E+016 hours (2.116E+015 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.000525 3.91 1000 Water 9.32 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.707 1.3e+004 0 Persistence Time: 2.81e+003 hr
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