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1-(2-{4-[(2,4-Dimethylphenyl)sulfonyl]-1-piperazinyl}-2-oxoethyl)-4-ethylpyridinium
O=S(=O)(c1ccc(cc1C)C)N3CCN(C(=O)C[n+]2ccc(cc2)CC)CC3
InChI=1S/C21H28N3O3S/c1-4-19-7-9-22(10-8-19)16-21(25)23-11-13-24(14-12-23)28(26,27)20-6-5-17(2)15-18(20)3/h5-10,15H,4,11-14,16H2,1-3H3/q+1
VOMDOJZMGZZKPP-UHFFFAOYSA-N
CSID:7148947, http://www.chemspider.com/Chemical-Structure.7148947.html (accessed 16:09, May 4, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.00 (Adapted Stein & Brown method) Melting Pt (deg C): 235.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-009 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): 3.829 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 247.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -12.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9301 Biowin2 (Non-Linear Model) : 0.8475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0309 (months ) Biowin4 (Primary Survey Model) : 3.2668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1453 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7988 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): 1.95E-007 Pa (1.46E-009 mm Hg) Log Koa (Koawin est ): 16.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.4 Octanol/air (Koa) model: 4.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.6226 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.486 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.097E+005 Log Koc: 5.491 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 = 1.903 (BCF = 80.04) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.694E+011 hours (1.539E+010 days) Half-Life from Model Lake : 4.03E+012 hours (1.679E+011 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 1.48e-005 4.97 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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