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4-[(4-Chlorobenzyl)oxy]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-methoxybenzamide
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)c3ccc(c(c3)OC)OCc4ccc(cc4)Cl
InChI=1S/C26H24ClN3O4/c1-17-24(26(32)30(29(17)2)21-7-5-4-6-8-21)28-25(31)19-11-14-22(23(15-19)33-3)34-16-18-9-12-20(27)13-10-18/h4-15H,16H2,1-3H3,(H,28,31)
BLBQLDDXPCOGHJ-UHFFFAOYSA-N
CSID:1057312, http://www.chemspider.com/Chemical-Structure.1057312.html (accessed 06:24, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.76 (Adapted Stein & Brown method) Melting Pt (deg C): 296.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-016 (Modified Grain method) Subcooled liquid VP: 6.17E-013 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): 0.6008 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.165E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -13.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9396 Biowin2 (Non-Linear Model) : 0.9606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7879 (months ) Biowin4 (Primary Survey Model) : 3.3574 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1424 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9511 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): 8.23E-011 Pa (6.17E-013 mm Hg) Log Koa (Koawin est ): 17.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+004 Octanol/air (Koa) model: 5.82E+004 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 = 58.3321 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 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 : 7.729E+004 Log Koc: 4.888 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 = 2.201 (BCF = 158.8) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 6.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.105E+012 hours (8.772E+010 days) Half-Life from Model Lake : 2.297E+013 hours (9.569E+011 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00825 3.72 1000 Water 9.19 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.72e+003 hr
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