Try beta.chemspider
1-(4-Fluorophenyl)-4-[4-hydroxy-4-(4-methylphenyl)-1-piperidinyl]-1-butanone
Cc1ccc(cc1)C2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O
InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
AGAHNABIDCTLHW-UHFFFAOYSA-N
CSID:4100, http://www.chemspider.com/Chemical-Structure.4100.html (accessed 22:22, Jun 15, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.57 (Adapted Stein & Brown method) Melting Pt (deg C): 190.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-011 (Modified Grain method) Subcooled liquid VP: 4.76E-009 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): 18.35 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 16 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.33 mg/L Wat Sol (Exper. database match) = 16.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.210E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5594 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4425 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8162 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1069 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5022 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): 6.35E-007 Pa (4.76E-009 mm Hg) Log Koa (Koawin est ): 15.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73 Octanol/air (Koa) model: 2.25E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7342 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.285E+004 Log Koc: 4.109 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 = 1.619 (BCF = 41.58) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 3.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.285E+010 hours (1.369E+009 days) Half-Life from Model Lake : 3.584E+011 hours (1.493E+010 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 1.33e-005 2.13 1000 Water 3.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.19e+003 hr
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