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[4-(3-Chlorophenyl)-1-piperazinyl][1-(methylsulfonyl)-4-piperidinyl]methanone
CS(=O)(=O)N1CCC(CC1)C(=O)N2CCN(CC2)c3cccc(c3)Cl
InChI=1S/C17H24ClN3O3S/c1-25(23,24)21-7-5-14(6-8-21)17(22)20-11-9-19(10-12-20)16-4-2-3-15(18)13-16/h2-4,13-14H,5-12H2,1H3
JOJQNAYCARNNBF-UHFFFAOYSA-N
CSID:923254, http://www.chemspider.com/Chemical-Structure.923254.html (accessed 06:11, Jul 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.52 (Adapted Stein & Brown method) Melting Pt (deg C): 217.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 83.33 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.983E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -12.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3863 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8307 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1844 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5909 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 14.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.4749 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4862 Log Koc: 3.687 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 = 0.790 (BCF = 6.162) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 3.88E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.964E+011 hours (1.235E+010 days) Half-Life from Model Lake : 3.234E+012 hours (1.347E+011 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 2.51e-006 1.41 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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