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4-(4-Fluorobenzyl)-2-[1-(2-phenylethyl)-4-azepanyl]-1(2H)-phthalazinone
c1ccc(cc1)CCN2CCCC(CC2)n3c(=O)c4ccccc4c(n3)Cc5ccc(cc5)F
InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
HQFSNUYUXXPVKL-UHFFFAOYSA-N
CSID:54486, http://www.chemspider.com/Chemical-Structure.54486.html (accessed 17:23, Apr 26, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.06 (Adapted Stein & Brown method) Melting Pt (deg C): 257.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-013 (Modified Grain method) Subcooled liquid VP: 8.8E-011 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): 0.0008743 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.721E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -11.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2472 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4030 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5547 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0394 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): 1.17E-008 Pa (8.8E-011 mm Hg) Log Koa (Koawin est ): 19.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 256 Octanol/air (Koa) model: 2.52E+006 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 = 143.3592 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 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 : 6.168E+007 Log Koc: 7.790 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 = 4.460 (BCF = 2.883e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 4.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.879E+010 hours (1.2E+009 days) Half-Life from Model Lake : 3.141E+011 hours (1.309E+010 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.000647 1.79 1000 Water 0.641 4.32e+003 1000 Soil 52 8.64e+003 1000 Sediment 47.3 3.89e+004 0 Persistence Time: 1.44e+004 hr
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