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2-[2-(4-Butoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CCCCOc1ccc(cc1)c2cc3c(=O)n(ccn3n2)CC(=O)NCCc4ccc(cc4)Cl
InChI=1S/C26H27ClN4O3/c1-2-3-16-34-22-10-6-20(7-11-22)23-17-24-26(33)30(14-15-31(24)29-23)18-25(32)28-13-12-19-4-8-21(27)9-5-19/h4-11,14-15,17H,2-3,12-13,16,18H2,1H3,(H,28,32)
PHGHWFZNLQYLPX-UHFFFAOYSA-N
CSID:18476756, http://www.chemspider.com/Chemical-Structure.18476756.html (accessed 03:07, Apr 29, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.10 (Adapted Stein & Brown method) Melting Pt (deg C): 305.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-016 (Modified Grain method) Subcooled liquid VP: 1.76E-013 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): 0.2119 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -13.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0524 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9910 (months ) Biowin4 (Primary Survey Model) : 3.6799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0200 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9190 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): 2.35E-011 Pa (1.76E-013 mm Hg) Log Koa (Koawin est ): 17.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+005 Octanol/air (Koa) model: 2.05E+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 = 118.8104 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 2.632E+005 Log Koc: 5.420 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 = 2.603 (BCF = 400.8) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 5.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.244E+012 hours (9.35E+010 days) Half-Life from Model Lake : 2.448E+013 hours (1.02E+012 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.0181 1.85 1000 Water 9.74 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 5.87 1.3e+004 0 Persistence Time: 2.38e+003 hr
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