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1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]ethanone
CC(=O)C1(CCN(CC1)C)c2cccc(c2)O
InChI=1S/C14H19NO2/c1-11(16)14(6-8-15(2)9-7-14)12-4-3-5-13(17)10-12/h3-5,10,17H,6-9H2,1-2H3
RNAGZQQIHXIDQH-UHFFFAOYSA-N
CSID:42930, http://www.chemspider.com/Chemical-Structure.42930.html (accessed 04:24, Apr 26, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.43 (Adapted Stein & Brown method) Melting Pt (deg C): 125.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-006 (Modified Grain method) Subcooled liquid VP: 3.64E-005 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): 6.552e+004 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1347e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -11.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3699 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2506 (weeks-months) Biowin4 (Primary Survey Model) : 3.0872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2954 Biowin6 (MITI Non-Linear Model): 0.1343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9051 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): 0.00485 Pa (3.64E-005 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000618 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.0471 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.2600 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0345 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1905 Log Koc: 3.280 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 = 0.415 (BCF = 2.602) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 2.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.199E+009 hours (1.749E+008 days) Half-Life from Model Lake : 4.58E+010 hours (1.908E+009 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.54e-006 1.5 1000 Water 33.8 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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