Try beta.chemspider
1-Phenyl-4-[1-(phenylsulfonyl)-4-piperidinyl]piperazine
c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)S(=O)(=O)c4ccccc4
InChI=1S/C21H27N3O2S/c25-27(26,21-9-5-2-6-10-21)24-13-11-20(12-14-24)23-17-15-22(16-18-23)19-7-3-1-4-8-19/h1-10,20H,11-18H2
BKUBHUUKMSUPKX-UHFFFAOYSA-N
CSID:574559, http://www.chemspider.com/Chemical-Structure.574559.html (accessed 11:49, Apr 27, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.67 (Adapted Stein & Brown method) Melting Pt (deg C): 218.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-010 (Modified Grain method) Subcooled liquid VP: 1.39E-008 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): 63.29 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.698E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -10.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4097 Biowin2 (Non-Linear Model) : 0.0351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8816 (months ) Biowin4 (Primary Survey Model) : 2.7253 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3520 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7522 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): 1.85E-006 Pa (1.39E-008 mm Hg) Log Koa (Koawin est ): 13.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62 Octanol/air (Koa) model: 15.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.1977 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.069 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.162E+005 Log Koc: 5.065 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 = 1.808 (BCF = 64.33) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.621E+009 hours (6.756E+007 days) Half-Life from Model Lake : 1.769E+010 hours (7.37E+008 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000319 0.836 1000 Water 9.81 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.462 1.3e+004 0 Persistence Time: 2.75e+003 hr
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