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4-(2-Fluorophenyl)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-piperidinol
COc1cc2c(cc1CN3CCC(CC3)(c4ccccc4F)O)CCC2
InChI=1S/C22H26FNO2/c1-26-21-14-17-6-4-5-16(17)13-18(21)15-24-11-9-22(25,10-12-24)19-7-2-3-8-20(19)23/h2-3,7-8,13-14,25H,4-6,9-12,15H2,1H3
OYNNEOXSBQGEFW-UHFFFAOYSA-N
CSID:17606977, http://www.chemspider.com/Chemical-Structure.17606977.html (accessed 18:56, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.28 (Adapted Stein & Brown method) Melting Pt (deg C): 188.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-010 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 3.18 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.06 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 : 4.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.956E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -10.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3796 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3320 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8470 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1687 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8981 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): 9.13E-007 Pa (6.85E-009 mm Hg) Log Koa (Koawin est ): 15.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28 Octanol/air (Koa) model: 1.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.3720 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.044E+004 Log Koc: 4.781 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 = 3.145 (BCF = 1397) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 4.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.497E+009 hours (1.041E+008 days) Half-Life from Model Lake : 2.724E+010 hours (1.135E+009 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000104 1.35 1000 Water 2.93 4.32e+003 1000 Soil 83.1 8.64e+003 1000 Sediment 13.9 3.89e+004 0 Persistence Time: 9.39e+003 hr
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