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1-(2-{3-[(4-Methyl-3-nitrophenyl)sulfonyl]-1-imidazolidinyl}-2-oxoethyl)piperidinium
O=C(N2CN(S(=O)(=O)c1cc([N+]([O-])=O)c(cc1)C)CC2)C[NH+]3CCCCC3
InChI=1S/C17H24N4O5S/c1-14-5-6-15(11-16(14)21(23)24)27(25,26)20-10-9-19(13-20)17(22)12-18-7-3-2-4-8-18/h5-6,11H,2-4,7-10,12-13H2,1H3/p+1
YJLNAUJGWGPKHA-UHFFFAOYSA-O
CSID:5575547, http://www.chemspider.com/Chemical-Structure.5575547.html (accessed 20:01, Jul 10, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.80 (Adapted Stein & Brown method) Melting Pt (deg C): 235.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.84E-012 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 202.8 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9407.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.017E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -12.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3133 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7696 (months ) Biowin4 (Primary Survey Model) : 3.0163 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3398 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6129 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): 1.96E-007 Pa (1.47E-009 mm Hg) Log Koa (Koawin est ): 13.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.3 Octanol/air (Koa) model: 5.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.0387 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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 : 1.62E+004 Log Koc: 4.209 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: 0.95 (estimated) Volatilization from Water: Henry LC: 9.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+011 hours (5.263E+009 days) Half-Life from Model Lake : 1.378E+012 hours (5.741E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 9.31e-005 1.76 1000 Water 43.8 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 0.0928 1.3e+004 0 Persistence Time: 1.27e+003 hr
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