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2-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}-N-{[1-(4-morpholinyl)cyclohexyl]methyl}acetamide
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(=O)NCC3(CCCCC3)N4CCOCC4
InChI=1S/C24H38N4O4S/c1-21-5-7-22(8-6-21)33(30,31)28-13-11-26(12-14-28)19-23(29)25-20-24(9-3-2-4-10-24)27-15-17-32-18-16-27/h5-8H,2-4,9-20H2,1H3,(H,25,29)
KSIQMMIVMJGREP-UHFFFAOYSA-N
CSID:10929500, http://www.chemspider.com/Chemical-Structure.10929500.html (accessed 15:28, May 21, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.32 (Adapted Stein & Brown method) Melting Pt (deg C): 280.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-015 (Modified Grain method) Subcooled liquid VP: 4.76E-012 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): 103.5 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2378e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.345E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -17.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1573 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2820 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5549 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.7347 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): 6.35E-010 Pa (4.76E-012 mm Hg) Log Koa (Koawin est ): 18.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E+003 Octanol/air (Koa) model: 2.33E+006 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 = 274.5695 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.048 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 : 1.908E+004 Log Koc: 4.280 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 = 0.180 (BCF = 1.514) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 3.56E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.598E+016 hours (1.499E+015 days) Half-Life from Model Lake : 3.925E+017 hours (1.635E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.03e-007 0.935 1000 Water 45 4.32e+003 1000 Soil 54.9 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.77e+003 hr
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