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2-(4-Chlorophenyl)-N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]acetamide
c1cc(ccc1CC(=O)Nc2ccc3c(c2)nc(o3)c4ccncc4)Cl
InChI=1S/C20H14ClN3O2/c21-15-3-1-13(2-4-15)11-19(25)23-16-5-6-18-17(12-16)24-20(26-18)14-7-9-22-10-8-14/h1-10,12H,11H2,(H,23,25)
IIDRDWMBFNDXAC-UHFFFAOYSA-N
CSID:912412, http://www.chemspider.com/Chemical-Structure.912412.html (accessed 23:35, May 9, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.64 (Adapted Stein & Brown method) Melting Pt (deg C): 244.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-012 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 3.186 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.526 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -15.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5022 Biowin2 (Non-Linear Model) : 0.0729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8454 (months ) Biowin4 (Primary Survey Model) : 3.2757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2362 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6645 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): 6.41E-008 Pa (4.81E-010 mm Hg) Log Koa (Koawin est ): 19.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.8 Octanol/air (Koa) model: 7.14E+006 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 = 21.3140 E-12 cm3/molecule-sec Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.022 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.54E+006 Log Koc: 6.549 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 = 2.190 (BCF = 154.8) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 4.73E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.361E+014 hours (9.837E+012 days) Half-Life from Model Lake : 2.576E+015 hours (1.073E+014 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 6.79e-008 12 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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