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4-[2-(4-Amino-1,2,5-oxadiazol-3-yl)-6-(3-aminopropoxy)-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methyl-3-butyn-2-ol
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCCCN
InChI=1S/C18H23N7O3/c1-4-25-12-10-13(27-9-5-8-19)21-11(6-7-18(2,3)26)14(12)22-17(25)15-16(20)24-28-23-15/h10,26H,4-5,8-9,19H2,1-3H3,(H2,20,24)
AZQPVODZWGLBAX-UHFFFAOYSA-N
CSID:10133796, http://www.chemspider.com/Chemical-Structure.10133796.html (accessed 00:27, Apr 24, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.17 (Adapted Stein & Brown method) Melting Pt (deg C): 269.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.52E-017 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 2454 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Imidazoles Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.347E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -21.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4321 Biowin2 (Non-Linear Model) : 0.0609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9667 (months ) Biowin4 (Primary Survey Model) : 3.1502 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0890 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3492 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): 4.2E-012 Pa (3.15E-014 mm Hg) Log Koa (Koawin est ): 22.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14E+005 Octanol/air (Koa) model: 1.26E+010 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 = 138.8184 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 525.6 Log Koc: 2.721 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 = 0.377 (BCF = 2.381) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.579E+019 hours (3.991E+018 days) Half-Life from Model Lake : 1.045E+021 hours (4.354E+019 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 6.05e-009 1.84 1000 Water 36.7 1.44e+003 1000 Soil 63.2 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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