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4-{[6-(1-Piperazinyl)-3-pyridinyl]sulfonyl}morpholine
c1cc(ncc1S(=O)(=O)N2CCOCC2)N3CCNCC3
InChI=1S/C13H20N4O3S/c18-21(19,17-7-9-20-10-8-17)12-1-2-13(15-11-12)16-5-3-14-4-6-16/h1-2,11,14H,3-10H2
BSOKWMHJZRJOHJ-UHFFFAOYSA-N
CSID:10824713, http://www.chemspider.com/Chemical-Structure.10824713.html (accessed 15:59, Aug 2, 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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.20 (Adapted Stein & Brown method) Melting Pt (deg C): 192.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-009 (Modified Grain method) Subcooled liquid VP: 3.45E-007 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): 2.043e+005 log Kow used: -0.33 (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 : 3.84E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.223E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -14.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0455 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0556 (months ) Biowin4 (Primary Survey Model) : 3.1238 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1183 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9241 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): 4.6E-005 Pa (3.45E-007 mm Hg) Log Koa (Koawin est ): 14.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0652 Octanol/air (Koa) model: 73.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.702 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.5008 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 222.9 Log Koc: 2.348 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: -0.33 (estimated) Volatilization from Water: Henry LC: 3.84E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.695E+013 hours (1.123E+012 days) Half-Life from Model Lake : 2.94E+014 hours (1.225E+013 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 1.91e-009 1.38 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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