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N-{4-[2-Ethyl-3-(4-methoxyphenyl)-6-oxopyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-7(6H)-yl]phenyl}acetamide
CCc1c(c2nnc3c(n2n1)ccn(c3=O)c4ccc(cc4)NC(=O)C)c5ccc(cc5)OC
InChI=1S/C25H22N6O3/c1-4-20-22(16-5-11-19(34-3)12-6-16)24-28-27-23-21(31(24)29-20)13-14-30(25(23)33)18-9-7-17(8-10-18)26-15(2)32/h5-14H,4H2,1-3H3,(H,26,32)
FOQLOGFJPNSORL-UHFFFAOYSA-N
CSID:21359576, http://www.chemspider.com/Chemical-Structure.21359576.html (accessed 01:05, May 4, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.32 (Adapted Stein & Brown method) Melting Pt (deg C): 315.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-017 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 3.178 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.836E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -17.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1381 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9534 (months ) Biowin4 (Primary Survey Model) : 3.6115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1678 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3926 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): 6.33E-012 Pa (4.75E-014 mm Hg) Log Koa (Koawin est ): 20.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74E+005 Octanol/air (Koa) model: 9.89E+007 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 = 98.3967 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.304 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 : 7.47E+004 Log Koc: 4.873 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 = 1.683 (BCF = 48.16) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 7.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.669E+016 hours (6.953E+014 days) Half-Life from Model Lake : 1.82E+017 hours (7.585E+015 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.76e-005 2.18 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.72e+003 hr
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