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4-(4-Methylphenyl)-1(2H)-phthalazinone
Cc1ccc(cc1)c2c3ccccc3c(=O)[nH]n2
InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)15(18)17-16-14/h2-9H,1H3,(H,17,18)
QBGWUKDMIGJTDU-UHFFFAOYSA-N
CSID:600485, http://www.chemspider.com/Chemical-Structure.600485.html (accessed 05:56, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method) Melting Pt (deg C): 197.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-009 (Modified Grain method) Subcooled liquid VP: 1.69E-007 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): 256.7 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.076E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -8.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6897 Biowin2 (Non-Linear Model) : 0.5574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6022 (weeks-months) Biowin4 (Primary Survey Model) : 3.4383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2991 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 10.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 0.00764 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 0.379 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6586 E-12 cm3/molecule-sec Half-Life = 0.683 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.197E+004 Log Koc: 4.078 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 = 1.139 (BCF = 13.78) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.663E+006 hours (1.943E+005 days) Half-Life from Model Lake : 5.087E+007 hours (2.12E+006 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.0125 16.4 1000 Water 17.3 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.58e+003 hr
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