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8-(4-Bromophenyl)-2-ethyl-2,8-dihydro-4H-pyrazolo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidin-4-one
AIDS149487
AIDS-149487
NCI60_030247
NSC684113
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.46 (Adapted Stein & Brown method) Melting Pt (deg C): 209.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-010 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 38.61 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 865.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.802E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4662 Biowin2 (Non-Linear Model) : 0.0225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2694 (weeks-months) Biowin4 (Primary Survey Model) : 3.1760 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0863 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3448 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): 5.68E-006 Pa (4.26E-008 mm Hg) Log Koa (Koawin est ): 15.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.528 Octanol/air (Koa) model: 681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.2988 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 958.8 Log Koc: 2.982 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 = 1.238 (BCF = 17.31) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 2.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.8E+011 hours (1.583E+010 days) Half-Life from Model Lake : 4.146E+012 hours (1.727E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 7.15e-007 3.32 1000 Water 15.8 900 1000 Soil 84 1.8e+003 1000 Sediment 0.135 8.1e+003 0 Persistence Time: 1.66e+003 hr