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N-(4-Fluorophenyl)-2-(4-{3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-1-piperazinyl)acetamide
Fc1ccc(cc1)NC(=O)CN3CCN(CCCOc2ccc(cc2)C(C)(C)C)CC3
InChI=1S/C25H34FN3O2/c1-25(2,3)20-5-11-23(12-6-20)31-18-4-13-28-14-16-29(17-15-28)19-24(30)27-22-9-7-21(26)8-10-22/h5-12H,4,13-19H2,1-3H3,(H,27,30)
PUPZDXMLTSXQQE-UHFFFAOYSA-N
CSID:7097569, http://www.chemspider.com/Chemical-Structure.7097569.html (accessed 04:32, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.17 (Adapted Stein & Brown method) Melting Pt (deg C): 236.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.2319 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.722E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -13.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5184 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0133 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7974 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0209 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4160 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 18.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 6.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.4540 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.25E+005 Log Koc: 5.512 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 = 2.861 (BCF = 725.4) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 4.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.975E+012 hours (1.239E+011 days) Half-Life from Model Lake : 3.245E+013 hours (1.352E+012 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 6.53e-007 1.1 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.74e+003 hr
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