- 1 of 1 defined stereocentres
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-3-piperidinylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methyl-3-butyn-2-ol
CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4
InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
KGPGFQWBCSZGEL-ZDUSSCGKSA-N
CSID:20557532, http://www.chemspider.com/Chemical-Structure.20557532.html (accessed 15:00, Mar 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.69 (Adapted Stein & Brown method) Melting Pt (deg C): 287.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-018 (Modified Grain method) Subcooled liquid VP: 1.73E-015 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): 283 log Kow used: 2.21 (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 : 2.24E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.174E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -22.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4130 Biowin2 (Non-Linear Model) : 0.0354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8781 (months ) Biowin4 (Primary Survey Model) : 3.0924 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2156 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1434 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): 2.31E-013 Pa (1.73E-015 mm Hg) Log Koa (Koawin est ): 24.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+007 Octanol/air (Koa) model: 4.35E+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 = 200.5802 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 : 2584 Log Koc: 3.412 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 = 0.998 (BCF = 9.961) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 2.24E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.392E+020 hours (2.246E+019 days) Half-Life from Model Lake : 5.882E+021 hours (2.451E+020 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 1.57e-008 1.28 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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