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[2-(1,1-Dioxido-4-thiomorpholinyl)phenyl](4-methyl-1-piperazinyl)methanone
CN1CCN(CC1)C(=O)c2ccccc2N3CCS(=O)(=O)CC3
InChI=1S/C16H23N3O3S/c1-17-6-8-19(9-7-17)16(20)14-4-2-3-5-15(14)18-10-12-23(21,22)13-11-18/h2-5H,6-13H2,1H3
KACLMQQYDONFFT-UHFFFAOYSA-N
CSID:1223976, http://www.chemspider.com/Chemical-Structure.1223976.html (accessed 00:40, Jul 7, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.51 (Adapted Stein & Brown method) Melting Pt (deg C): 204.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.58E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-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): 873.5 log Kow used: -0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.870E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -16.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3865 Biowin2 (Non-Linear Model) : 0.0283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8897 (months ) Biowin4 (Primary Survey Model) : 2.9903 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1437 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3029 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): 1.01E-005 Pa (7.58E-008 mm Hg) Log Koa (Koawin est ): 15.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.297 Octanol/air (Koa) model: 873 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.9409 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.933 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 408.1 Log Koc: 2.611 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 = 0.500 (BCF = 3.162) log Kow used: -0.45 (estimated) Volatilization from Water: Henry LC: 2.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.408E+014 hours (1.837E+013 days) Half-Life from Model Lake : 4.809E+015 hours (2.004E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.76e-010 0.898 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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