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3-(3-Methoxyphenyl)-4-oxo-3,4-dihydro-1-phthalazinecarboxylic acid
COc1cccc(c1)n2c(=O)c3ccccc3c(n2)C(=O)O
InChI=1S/C16H12N2O4/c1-22-11-6-4-5-10(9-11)18-15(19)13-8-3-2-7-12(13)14(17-18)16(20)21/h2-9H,1H3,(H,20,21)
SIGWRQVDZJYOIE-UHFFFAOYSA-N
CSID:2491156, http://www.chemspider.com/Chemical-Structure.2491156.html (accessed 02:58, Jul 8, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.45 (Adapted Stein & Brown method) Melting Pt (deg C): 211.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-010 (Modified Grain method) Subcooled liquid VP: 3.19E-008 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): 31.28 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.150E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -11.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8111 Biowin2 (Non-Linear Model) : 0.8446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8509 (weeks ) Biowin4 (Primary Survey Model) : 3.8830 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2732 Biowin6 (MITI Non-Linear Model): 0.0698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3579 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): 4.25E-006 Pa (3.19E-008 mm Hg) Log Koa (Koawin est ): 14.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.705 Octanol/air (Koa) model: 70.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.2023 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 78.6 Log Koc: 1.895 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: 3.06 (estimated) Volatilization from Water: Henry LC: 9.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+010 hours (4.28E+008 days) Half-Life from Model Lake : 1.121E+011 hours (4.67E+009 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 6.85e-005 1.81 1000 Water 16.7 360 1000 Soil 82.9 720 1000 Sediment 0.313 3.24e+003 0 Persistence Time: 776 hr
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