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4-(4-Chlorophenyl)-1-(1H-indol-3-ylmethyl)-4-piperidinol
c1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)(c4ccc(cc4)Cl)O
InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
LLBLNMUONVVVPG-UHFFFAOYSA-N
CSID:117877, http://www.chemspider.com/Chemical-Structure.117877.html (accessed 18:22, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.64 (Adapted Stein & Brown method) Melting Pt (deg C): 207.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-012 (Modified Grain method) Subcooled liquid VP: 4.14E-010 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): 61.63 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.47 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 : 1.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.522E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -13.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0137 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7724 (months ) Biowin4 (Primary Survey Model) : 2.7492 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2158 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3215 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): 5.52E-008 Pa (4.14E-010 mm Hg) Log Koa (Koawin est ): 16.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.3 Octanol/air (Koa) model: 2.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.5708 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.120 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 : 8.318E+004 Log Koc: 4.920 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 = 2.064 (BCF = 115.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.917E+011 hours (4.132E+010 days) Half-Life from Model Lake : 1.082E+013 hours (4.508E+011 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 1.53e-005 0.837 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.978 1.3e+004 0 Persistence Time: 2.85e+003 hr
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