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N-(2-Methoxyethyl)-5-[(4-methyl-1-piperazinyl)sulfonyl]-2-pyridinamine
CN1CCN(CC1)S(=O)(=O)c2ccc(nc2)NCCOC
InChI=1S/C13H22N4O3S/c1-16-6-8-17(9-7-16)21(18,19)12-3-4-13(15-11-12)14-5-10-20-2/h3-4,11H,5-10H2,1-2H3,(H,14,15)
HVOOCHYMHWBDDD-UHFFFAOYSA-N
CSID:1895664, http://www.chemspider.com/Chemical-Structure.1895664.html (accessed 07:57, Apr 23, 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.37 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-006 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): 3.086e+005 log Kow used: -0.56 (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 : 9.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.231E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -15.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3431 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8918 (months ) Biowin4 (Primary Survey Model) : 2.9693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2945 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0063 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 14.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9706 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.6 Log Koc: 2.273 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: -0.56 (estimated) Volatilization from Water: Henry LC: 9.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.114E+014 hours (4.641E+012 days) Half-Life from Model Lake : 1.215E+015 hours (5.063E+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 2.19e-010 1.71 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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