3-[2-(4-Phenyl-1-piperazinyl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one
c1ccc(cc1)N2CCN(CC2)CCn3c4c(cccn4)oc3=O
InChI=1S/C18H20N4O2/c23-18-22(17-16(24-18)7-4-8-19-17)14-11-20-9-12-21(13-10-20)15-5-2-1-3-6-15/h1-8H,9-14H2
KVIFRYUROZAMHI-UHFFFAOYSA-N
CSID:2299841, http://www.chemspider.com/Chemical-Structure.2299841.html (accessed 21:50, Nov 30, 2023)
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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.77 (Adapted Stein & Brown method) Melting Pt (deg C): 203.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method) Subcooled liquid VP: 8.38E-008 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): 586.3 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4159.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.862E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -13.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2357 Biowin2 (Non-Linear Model) : 0.0076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7339 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2561 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6459 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): 1.12E-005 Pa (8.38E-008 mm Hg) Log Koa (Koawin est ): 16.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.268 Octanol/air (Koa) model: 4.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.3217 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.870 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.268E+004 Log Koc: 4.356 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 = 1.270 (BCF = 18.64) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 4.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.397E+012 hours (9.986E+010 days) Half-Life from Model Lake : 2.614E+013 hours (1.089E+012 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 1.86e-008 0.929 1000 Water 11.3 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 4.94e+003 hr
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