(5-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-2-methoxyphenyl)(4-morpholinyl)methanone
Cc1ccc(cc1N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)C(=O)N4CCOCC4)OC)Cl
InChI=1S/C23H28ClN3O5S/c1-17-3-4-18(24)15-21(17)25-7-9-27(10-8-25)33(29,30)19-5-6-22(31-2)20(16-19)23(28)26-11-13-32-14-12-26/h3-6,15-16H,7-14H2,1-2H3
STGBCVDXPNXUIB-UHFFFAOYSA-N
CSID:17528537, http://www.chemspider.com/Chemical-Structure.17528537.html (accessed 05:57, Dec 9, 2023)
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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.81 (Adapted Stein & Brown method) Melting Pt (deg C): 270.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-014 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 7.18 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.951E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -16.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1741 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4502 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2639 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2722 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): 2.2E-009 Pa (1.65E-011 mm Hg) Log Koa (Koawin est ): 18.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+003 Octanol/air (Koa) model: 1.62E+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 = 230.0946 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs 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 : 3152 Log Koc: 3.499 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 = 1.137 (BCF = 13.7) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 9.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+015 hours (5.958E+013 days) Half-Life from Model Lake : 1.56E+016 hours (6.5E+014 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 2.96e-007 1.12 1000 Water 14.2 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.29e+003 hr
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