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1-{[5-Chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-4-pyridazinyl]oxy}-2,5-pyrrolidinedione
COc1ccc(cc1)n2c(=O)c(c(cn2)ON3C(=O)CCC3=O)Cl
InChI=1S/C15H12ClN3O5/c1-23-10-4-2-9(3-5-10)18-15(22)14(16)11(8-17-18)24-19-12(20)6-7-13(19)21/h2-5,8H,6-7H2,1H3
VAALJFOXLOKLAM-UHFFFAOYSA-N
CSID:2049796, http://www.chemspider.com/Chemical-Structure.2049796.html (accessed 04:33, Jun 13, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.27 (Adapted Stein & Brown method) Melting Pt (deg C): 252.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-013 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 171.7 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1343.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.597E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -12.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.1734 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1950 (months ) Biowin4 (Primary Survey Model) : 3.3197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0468 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3376 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): 2.37E-008 Pa (1.78E-010 mm Hg) Log Koa (Koawin est ): 13.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 126 Octanol/air (Koa) model: 3.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.6007 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.161 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) 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 : 5006 Log Koc: 3.699 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 = 0.500 (BCF = 3.162) log Kow used: 0.29 (estimated) Volatilization from Water: Henry LC: 3.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.476E+011 hours (1.448E+010 days) Half-Life from Model Lake : 3.792E+012 hours (1.58E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000306 6.09 1000 Water 48.1 1.44e+003 1000 Soil 51.8 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.19e+003 hr
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