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N,N-Diethyl-4-({[4-(4-methylphenyl)-1-oxo-2(1H)-phthalazinyl]acetyl}amino)benzamide
CCN(CC)C(=O)c1ccc(cc1)NC(=O)Cn2c(=O)c3ccccc3c(n2)c4ccc(cc4)C
InChI=1S/C28H28N4O3/c1-4-31(5-2)27(34)21-14-16-22(17-15-21)29-25(33)18-32-28(35)24-9-7-6-8-23(24)26(30-32)20-12-10-19(3)11-13-20/h6-17H,4-5,18H2,1-3H3,(H,29,33)
JGAWDGFDURGXDL-UHFFFAOYSA-N
CSID:1507115, http://www.chemspider.com/Chemical-Structure.1507115.html (accessed 05:32, May 12, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.29 (Adapted Stein & Brown method) Melting Pt (deg C): 315.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-017 (Modified Grain method) Subcooled liquid VP: 4.76E-014 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): 7.052 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -15.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9994 Biowin2 (Non-Linear Model) : 0.9101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9804 (months ) Biowin4 (Primary Survey Model) : 3.5140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1394 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8978 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): 6.35E-012 Pa (4.76E-014 mm Hg) Log Koa (Koawin est ): 18.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E+005 Octanol/air (Koa) model: 5.81E+005 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 = 62.3428 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.059 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 : 1.784E+005 Log Koc: 5.251 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 = 1.290 (BCF = 19.51) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 3.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.225E+014 hours (1.344E+013 days) Half-Life from Model Lake : 3.518E+015 hours (1.466E+014 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 0.00102 4.12 1000 Water 13.8 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.42e+003 hr
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