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2,6-Diphenyl-4-(phenylethynyl)-3-propyl-4-piperidinol
CCCC1C(NC(CC1(C#Cc2ccccc2)O)c3ccccc3)c4ccccc4
InChI=1S/C28H29NO/c1-2-12-25-27(24-17-10-5-11-18-24)29-26(23-15-8-4-9-16-23)21-28(25,30)20-19-22-13-6-3-7-14-22/h3-11,13-18,25-27,29-30H,2,12,21H2,1H3
LIEJILKXNSLXJY-UHFFFAOYSA-N
CSID:3479118, http://www.chemspider.com/Chemical-Structure.3479118.html (accessed 19:15, May 8, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.80 (Adapted Stein & Brown method) Melting Pt (deg C): 227.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 1.84E-011 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): 0.1512 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.071116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.199E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9134 Biowin2 (Non-Linear Model) : 0.8981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2034 (months ) Biowin4 (Primary Survey Model) : 3.1816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1285 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1397 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): 2.45E-009 Pa (1.84E-011 mm Hg) Log Koa (Koawin est ): 17.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+003 Octanol/air (Koa) model: 1.06E+005 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 = 163.0430 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 4.661E+006 Log Koc: 6.668 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 = 4.117 (BCF = 1.308e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+010 hours (4.71E+008 days) Half-Life from Model Lake : 1.233E+011 hours (5.139E+009 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.00868 1.57 1000 Water 2.11 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 57.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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