Try beta.chemspider
(4-Methyl-1-piperidinyl)(3,4,5-triethoxyphenyl)methanone
CCOc1cc(cc(c1OCC)OCC)C(=O)N2CCC(CC2)C
InChI=1S/C19H29NO4/c1-5-22-16-12-15(13-17(23-6-2)18(16)24-7-3)19(21)20-10-8-14(4)9-11-20/h12-14H,5-11H2,1-4H3
RJUOILACEIEOIJ-UHFFFAOYSA-N
CSID:3645231, http://www.chemspider.com/Chemical-Structure.3645231.html (accessed 05:24, May 10, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.32 (Adapted Stein & Brown method) Melting Pt (deg C): 168.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 7.908 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -9.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1937 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2293 (months ) Biowin4 (Primary Survey Model) : 3.8006 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6842 Biowin6 (MITI Non-Linear Model): 0.5297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0695 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 13.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 2.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3378 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.14E+004 Log Koc: 4.057 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 = 1.988 (BCF = 97.32) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 7.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+008 hours (6.311E+006 days) Half-Life from Model Lake : 1.652E+009 hours (6.884E+007 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 6.2e-005 1.9 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.82e+003 hr
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