Try beta.chemspider
2-(2-Ethoxy-5-{[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl}phenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CCO)C3=NN4C(=NC(=C4C(=N3)O)C)C
InChI=1S/C21H28N6O5S/c1-4-32-18-6-5-16(33(30,31)26-9-7-25(8-10-26)11-12-28)13-17(18)20-23-21(29)19-14(2)22-15(3)27(19)24-20/h5-6,13,28H,4,7-12H2,1-3H3,(H,23,24,29)
ZYCRZKBCOCXUNR-UHFFFAOYSA-N
CSID:7980772, http://www.chemspider.com/Chemical-Structure.7980772.html (accessed 22:15, Jun 15, 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) = 0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 797.23 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-023 (Modified Grain method) Subcooled liquid VP: 6.22E-020 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): 515.8 log Kow used: 0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 92743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.471E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.34 (KowWin est) Log Kaw used: -23.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7154 Biowin2 (Non-Linear Model) : 0.1883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8434 (months ) Biowin4 (Primary Survey Model) : 2.9417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0989 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4395 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): 8.29E-018 Pa (6.22E-020 mm Hg) Log Koa (Koawin est ): 24.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+011 Octanol/air (Koa) model: 3.27E+011 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 = 171.5418 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 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 : 1.691E+004 Log Koc: 4.228 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 = 0.500 (BCF = 3.162) log Kow used: 0.34 (estimated) Volatilization from Water: Henry LC: 4.02E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.179E+022 hours (1.325E+021 days) Half-Life from Model Lake : 3.468E+023 hours (1.445E+022 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.09e-005 1.5 1000 Water 47.9 1.44e+003 1000 Soil 52 2.88e+003 1000 Sediment 0.0952 1.3e+004 0 Persistence Time: 1.2e+003 hr
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