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[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl](1-piperidinyl)methanone
COc1ccc(cc1)C2(CCOCC2)C(=O)N3CCCCC3
InChI=1S/C18H25NO3/c1-21-16-7-5-15(6-8-16)18(9-13-22-14-10-18)17(20)19-11-3-2-4-12-19/h5-8H,2-4,9-14H2,1H3
DNMIDOYJVROIRE-UHFFFAOYSA-N
CSID:738462, http://www.chemspider.com/Chemical-Structure.738462.html (accessed 15:20, Jun 16, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.76 (Adapted Stein & Brown method) Melting Pt (deg C): 156.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method) Subcooled liquid VP: 3.63E-006 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): 23.99 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 422.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.729E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -10.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4139 Biowin2 (Non-Linear Model) : 0.1805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1956 (months ) Biowin4 (Primary Survey Model) : 3.5294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4113 Biowin6 (MITI Non-Linear Model): 0.2490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6867 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): 0.000484 Pa (3.63E-006 mm Hg) Log Koa (Koawin est ): 13.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0062 Octanol/air (Koa) model: 21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.331 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.8005 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2386 Log Koc: 3.378 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 = 1.725 (BCF = 53.05) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 4.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.524E+009 hours (1.052E+008 days) Half-Life from Model Lake : 2.754E+010 hours (1.147E+009 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 2.57e-006 2.71 1000 Water 10.1 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.362 1.3e+004 0 Persistence Time: 2.74e+003 hr
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