Try beta.chemspider
Methyl 3-methyl-6-(2-thienyl)[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
O=C(OC)c2cc(nc1onc(c12)C)c3sccc3
InChI=1S/C13H10N2O3S/c1-7-11-8(13(16)17-2)6-9(10-4-3-5-19-10)14-12(11)18-15-7/h3-6H,1-2H3
VPRNZEXUCULYDM-UHFFFAOYSA-N
CSID:7736436, http://www.chemspider.com/Chemical-Structure.7736436.html (accessed 01:09, Apr 25, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.05 (Adapted Stein & Brown method) Melting Pt (deg C): 171.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-007 (Modified Grain method) Subcooled liquid VP: 4E-006 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): 92.63 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.676E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6584 (weeks-months) Biowin4 (Primary Survey Model) : 3.6124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3146 Biowin6 (MITI Non-Linear Model): 0.1053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1749 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): 0.000533 Pa (4E-006 mm Hg) Log Koa (Koawin est ): 12.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00563 Octanol/air (Koa) model: 1.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.169 Mackay model : 0.31 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6908 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.614E+004 Log Koc: 4.208 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.347 (BCF = 22.25) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.51E+008 hours (1.879E+007 days) Half-Life from Model Lake : 4.92E+009 hours (2.05E+008 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 2.18e-005 11.8 1000 Water 14.7 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight