Try beta.chemspider
- 1 of 1 defined stereocentres
4-{2-(4-Amino-1,2,5-oxadiazol-3-yl)-6-[(2R)-2-amino-2-phenylethoxy]-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)OC[C@@H](c4ccccc4)N
InChI=1S/C23H25N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13,24H2,1-3H3,(H2,25,29)/t15-/m0/s1
NPRGDRYIMFLLIG-HNNXBMFYSA-N
CSID:10133929, http://www.chemspider.com/Chemical-Structure.10133929.html (accessed 04:00, May 23, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.72 (Adapted Stein & Brown method) Melting Pt (deg C): 299.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-019 (Modified Grain method) Subcooled liquid VP: 2.52E-016 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): 106.3 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7311e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Benzyl Amines Imidazoles Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.196E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -22.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5307 Biowin2 (Non-Linear Model) : 0.1396 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8515 (months ) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3411 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0713 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): 3.36E-014 Pa (2.52E-016 mm Hg) Log Koa (Koawin est ): 25.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+007 Octanol/air (Koa) model: 2.86E+012 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 = 191.8864 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 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 : 1.028E+004 Log Koc: 4.012 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 = 1.257 (BCF = 18.07) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 7.29E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.699E+021 hours (7.079E+019 days) Half-Life from Model Lake : 1.853E+022 hours (7.723E+020 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 3.31e-008 1.34 1000 Water 14.2 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.131 1.3e+004 0 Persistence Time: 2.4e+003 hr
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