5-[4-(3-Chlorophenyl)-1-piperazinyl]-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
c1ccc(cc1)OCc2nc(c(o2)N3CCN(CC3)c4cccc(c4)Cl)C#N
InChI=1S/C21H19ClN4O2/c22-16-5-4-6-17(13-16)25-9-11-26(12-10-25)21-19(14-23)24-20(28-21)15-27-18-7-2-1-3-8-18/h1-8,13H,9-12,15H2
DSPRRUXFCCPISL-UHFFFAOYSA-N
CSID:1079795, http://www.chemspider.com/Chemical-Structure.1079795.html (accessed 09:16, Apr 19, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.30 (Adapted Stein & Brown method) Melting Pt (deg C): 217.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 0.5763 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -12.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5336 Biowin2 (Non-Linear Model) : 0.4090 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4919 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5535 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2620 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6660 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): 1.89E-006 Pa (1.42E-008 mm Hg) Log Koa (Koawin est ): 17.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58 Octanol/air (Koa) model: 2.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.1331 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.913E+005 Log Koc: 5.282 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 = 2.449 (BCF = 281) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.475E+011 hours (1.864E+010 days) Half-Life from Model Lake : 4.881E+012 hours (2.034E+011 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 3.93e-007 1.41 1000 Water 3.96 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.15 3.89e+004 0 Persistence Time: 8.19e+003 hr
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