Try beta.chemspider
1-Benzyl-4-{2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl}-1,2,3,6-tetrahydropyridine
FC(F)(F)c4cc(cc(c1nc(c(o1)C)/C3=C/CN(Cc2ccccc2)CC3)c4)C(F)(F)F
InChI=1S/C24H20F6N2O/c1-15-21(17-7-9-32(10-8-17)14-16-5-3-2-4-6-16)31-22(33-15)18-11-19(23(25,26)27)13-20(12-18)24(28,29)30/h2-7,11-13H,8-10,14H2,1H3
GHTGDRHRBIHBIF-UHFFFAOYSA-N
CSID:9801610, http://www.chemspider.com/Chemical-Structure.9801610.html (accessed 21:50, May 21, 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) = 7.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.83 (Adapted Stein & Brown method) Melting Pt (deg C): 196.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-007 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): 0.01002 log Kow used: 7.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.033E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.12 (KowWin est) Log Kaw used: -7.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5378 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8349 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2744 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5392 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5967 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 14.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 79.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.2639 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.985 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.119E+008 Log Koc: 8.494 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 = 4.652 (BCF = 4.489e+004) log Kow used: 7.12 (estimated) Volatilization from Water: Henry LC: 1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.264E+006 hours (5.269E+004 days) Half-Life from Model Lake : 1.379E+007 hours (5.748E+005 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.00101 0.268 1000 Water 0.793 4.32e+003 1000 Soil 42.3 8.64e+003 1000 Sediment 56.9 3.89e+004 0 Persistence Time: 1.1e+004 hr
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