Try beta.chemspider
1-{[2-(2-Furyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinecarboxylic acid
c1ccn2c(c1)nc(c2CN3CCC(CC3)C(=O)O)c4ccco4
InChI=1S/C18H19N3O3/c22-18(23)13-6-9-20(10-7-13)12-14-17(15-4-3-11-24-15)19-16-5-1-2-8-21(14)16/h1-5,8,11,13H,6-7,9-10,12H2,(H,22,23)
WFYKRBKKIDCWPO-UHFFFAOYSA-N
CSID:20572174, http://www.chemspider.com/Chemical-Structure.20572174.html (accessed 14:41, Jun 16, 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) = -0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.62 (Adapted Stein & Brown method) Melting Pt (deg C): 317.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-013 (Modified Grain method) Subcooled liquid VP: 4.54E-010 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): 152.3 log Kow used: -0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 794.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.578E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (KowWin est) Log Kaw used: -15.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4601 Biowin2 (Non-Linear Model) : 0.0395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5900 (weeks-months) Biowin4 (Primary Survey Model) : 3.4759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0663 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1679 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): 6.05E-008 Pa (4.54E-010 mm Hg) Log Koa (Koawin est ): 15.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.6 Octanol/air (Koa) model: 352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7401 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5841 Log Koc: 3.767 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: -0.37 (estimated) Volatilization from Water: Henry LC: 7.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+014 hours (6.053E+012 days) Half-Life from Model Lake : 1.585E+015 hours (6.603E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 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 5.04e-007 1.06 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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