Try beta.chemspider
1-{4-[1,3-Benzothiazol-2-yl(methyl)amino]-1-piperidinyl}-3-(4-fluorophenoxy)-2-propanol
CN(c1nc2ccccc2s1)C3CCN(CC3)CC(COc4ccc(cc4)F)O
InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3
IGMKTIJBFUMVIN-UHFFFAOYSA-N
CSID:53964, http://www.chemspider.com/Chemical-Structure.53964.html (accessed 07:31, Apr 25, 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) = 4.48 Log Kow (Exper. database match) = 4.61 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.23 (Adapted Stein & Brown method) Melting Pt (deg C): 226.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-013 (Modified Grain method) Subcooled liquid VP: 2.37E-011 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): 2.888 log Kow used: 4.61 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 331.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.105E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (exp database) Log Kaw used: -16.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3801 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4662 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8923 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1143 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4003 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): 3.16E-009 Pa (2.37E-011 mm Hg) Log Koa (Koawin est ): 21.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 949 Octanol/air (Koa) model: 2.47E+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 = 354.1175 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.747 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 : 2.122E+005 Log Koc: 5.327 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 = 2.200 (BCF = 158.4) log Kow used: 4.61 (expkow database) Volatilization from Water: Henry LC: 9.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.206E+015 hours (5.023E+013 days) Half-Life from Model Lake : 1.315E+016 hours (5.48E+014 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 8.69e-008 0.725 1000 Water 3.45 4.32e+003 1000 Soil 89.7 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.72e+003 hr
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