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2-(4-Methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]acetamide
Cc1ccc(cc1CNC(=O)COc2ccc(cc2)OC)c3c4ccccc4c(=O)n(n3)C
InChI=1S/C26H25N3O4/c1-17-8-9-18(25-22-6-4-5-7-23(22)26(31)29(2)28-25)14-19(17)15-27-24(30)16-33-21-12-10-20(32-3)11-13-21/h4-14H,15-16H2,1-3H3,(H,27,30)
LSIIURHEWSAGFS-UHFFFAOYSA-N
CSID:1085705, http://www.chemspider.com/Chemical-Structure.1085705.html (accessed 09:17, Apr 24, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.46 (Adapted Stein & Brown method) Melting Pt (deg C): 289.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-015 (Modified Grain method) Subcooled liquid VP: 1.39E-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): 1.934 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.798E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -13.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0650 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9738 (months ) Biowin4 (Primary Survey Model) : 3.4990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0362 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9378 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): 1.85E-010 Pa (1.39E-012 mm Hg) Log Koa (Koawin est ): 17.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E+004 Octanol/air (Koa) model: 3.6E+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 = 65.7280 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.953 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.647E+005 Log Koc: 5.562 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 = 1.940 (BCF = 87.04) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 4.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.746E+012 hours (1.144E+011 days) Half-Life from Model Lake : 2.996E+013 hours (1.248E+012 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00286 3.9 1000 Water 9.47 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.683 1.3e+004 0 Persistence Time: 2.76e+003 hr
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