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2-[4-(2-Fluorophenyl)-4-hydroxy-1-piperidinyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
c1ccc2c(c1)c(c[nH]2)CCNC(=O)CN3CCC(CC3)(c4ccccc4F)O
InChI=1S/C23H26FN3O2/c24-20-7-3-2-6-19(20)23(29)10-13-27(14-11-23)16-22(28)25-12-9-17-15-26-21-8-4-1-5-18(17)21/h1-8,15,26,29H,9-14,16H2,(H,25,28)
CEUMJONYKSBCDZ-UHFFFAOYSA-N
CSID:567478, http://www.chemspider.com/Chemical-Structure.567478.html (accessed 09:49, Jul 3, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.33 (Adapted Stein & Brown method) Melting Pt (deg C): 258.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-016 (Modified Grain method) Subcooled liquid VP: 1.66E-013 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): 11.7 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1322.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.073E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -18.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3751 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3223 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1416 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5496 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): 2.21E-011 Pa (1.66E-013 mm Hg) Log Koa (Koawin est ): 21.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 2.86E+008 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 = 317.0428 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.290 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.847E+005 Log Koc: 5.266 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 = 1.505 (BCF = 32) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.66E+016 hours (3.192E+015 days) Half-Life from Model Lake : 8.356E+017 hours (3.482E+016 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 3.25e-007 0.81 1000 Water 7.9 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 0.157 3.89e+004 0 Persistence Time: 6.04e+003 hr
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