3-Pyrazolo[1,5-a]pyridin-3-ylalanine
c1ccn2c(c1)c(cn2)CC(C(=O)O)N
InChI=1S/C10H11N3O2/c11-8(10(14)15)5-7-6-12-13-4-2-1-3-9(7)13/h1-4,6,8H,5,11H2,(H,14,15)
KPOIYQLWQBUZIS-UHFFFAOYSA-N
CSID:2340233, http://www.chemspider.com/Chemical-Structure.2340233.html (accessed 03:45, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.56 (Adapted Stein & Brown method) Melting Pt (deg C): 300.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-007 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): 6886 log Kow used: -1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3645.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.416E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.51 (KowWin est) Log Kaw used: -13.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9310 Biowin2 (Non-Linear Model) : 0.9187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0599 (weeks ) Biowin4 (Primary Survey Model) : 3.9120 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.1023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4354 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): 5.65E-005 Pa (4.24E-007 mm Hg) Log Koa (Koawin est ): 12.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0531 Octanol/air (Koa) model: 0.373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.657 Mackay model : 0.809 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7671 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.96 Log Koc: 1.602 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: -1.51 (estimated) Volatilization from Water: Henry LC: 4.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688E+012 hours (7.032E+010 days) Half-Life from Model Lake : 1.841E+013 hours (7.671E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.73e-008 1.99 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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