N-[4-Chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
c1ccc(cc1)C(=O)Nc2ccc(c(c2)c3nc4c(o3)cccn4)Cl
InChI=1S/C19H12ClN3O2/c20-15-9-8-13(22-18(24)12-5-2-1-3-6-12)11-14(15)19-23-17-16(25-19)7-4-10-21-17/h1-11H,(H,22,24)
CPRVTZYGYPQCGM-UHFFFAOYSA-N
CSID:648134, http://www.chemspider.com/Chemical-Structure.648134.html (accessed 12:02, Apr 18, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.04 (Adapted Stein & Brown method) Melting Pt (deg C): 239.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-012 (Modified Grain method) Subcooled liquid VP: 9.6E-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): 3.482 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.133E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -15.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7368 Biowin2 (Non-Linear Model) : 0.6264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1874 (months ) Biowin4 (Primary Survey Model) : 3.3881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1053 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9656 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): 1.28E-007 Pa (9.6E-010 mm Hg) Log Koa (Koawin est ): 19.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 3.34E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5952 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.365E+005 Log Koc: 5.135 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 = 2.232 (BCF = 170.5) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.44E+013 hours (3.933E+012 days) Half-Life from Model Lake : 1.03E+015 hours (4.291E+013 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 8.09e-008 13.1 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
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