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5-(4-Benzyl-1-piperidinyl)-2-[4-(4-morpholinylsulfonyl)phenyl]-1,3-oxazole-4-carbonitrile
c1ccc(cc1)CC2CCN(CC2)c3c(nc(o3)c4ccc(cc4)S(=O)(=O)N5CCOCC5)C#N
InChI=1S/C26H28N4O4S/c27-19-24-26(29-12-10-21(11-13-29)18-20-4-2-1-3-5-20)34-25(28-24)22-6-8-23(9-7-22)35(31,32)30-14-16-33-17-15-30/h1-9,21H,10-18H2
QHNDCKSVUZTFJH-UHFFFAOYSA-N
CSID:17579741, http://www.chemspider.com/Chemical-Structure.17579741.html (accessed 08:45, Jul 27, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.75 (Adapted Stein & Brown method) Melting Pt (deg C): 284.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-015 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 0.2205 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.041E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -15.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4502 Biowin2 (Non-Linear Model) : 0.0680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7119 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7105 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5765 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1792 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 18.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 1.83E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.2507 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.085 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 : 3.342E+005 Log Koc: 5.524 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 = 2.270 (BCF = 186.2) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.46E+013 hours (2.275E+012 days) Half-Life from Model Lake : 5.956E+014 hours (2.482E+013 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 2.77e-005 2.17 1000 Water 4.21 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.24 3.89e+004 0 Persistence Time: 7.98e+003 hr
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