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6-(1,3-Dimethyl-1H-pyrazol-4-yl)-3-phenyl[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
Cc1c(cn(n1)C)c2cc(c3c(noc3n2)c4ccccc4)C(=O)O
InChI=1S/C18H14N4O3/c1-10-13(9-22(2)20-10)14-8-12(18(23)24)15-16(21-25-17(15)19-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,23,24)
IQANVUBRHQKIHK-UHFFFAOYSA-N
CSID:21266739, http://www.chemspider.com/Chemical-Structure.21266739.html (accessed 13:30, May 10, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.36 (Adapted Stein & Brown method) Melting Pt (deg C): 234.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-011 (Modified Grain method) Subcooled liquid VP: 1.81E-009 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): 12.61 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -15.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9480 Biowin2 (Non-Linear Model) : 0.9552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4954 (weeks-months) Biowin4 (Primary Survey Model) : 3.3095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1939 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2005 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): 2.41E-007 Pa (1.81E-009 mm Hg) Log Koa (Koawin est ): 18.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.4 Octanol/air (Koa) model: 7.85E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.3953 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.042E+004 Log Koc: 4.310 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: 3.26 (estimated) Volatilization from Water: Henry LC: 1.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.702E+013 hours (3.209E+012 days) Half-Life from Model Lake : 8.402E+014 hours (3.501E+013 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 8.02e-008 3.04 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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