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- 1 of 1 defined stereocentres
2-Methyl-1-[(2S)-1-oxo-1-{[4-(1-pyrrolidinylsulfonyl)phenyl]amino}-2-propanyl]pyridinium
O=S(=O)(c2ccc(NC(=O)[C@@H]([n+]1ccccc1C)C)cc2)N3CCCC3
InChI=1S/C19H23N3O3S/c1-15-7-3-4-14-22(15)16(2)19(23)20-17-8-10-18(11-9-17)26(24,25)21-12-5-6-13-21/h3-4,7-11,14,16H,5-6,12-13H2,1-2H3/p+1/t16-/m0/s1
FUBVKOHUYUXFNR-INIZCTEOSA-O
CSID:7011595, http://www.chemspider.com/Chemical-Structure.7011595.html (accessed 06:28, Jul 1, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.31 (Adapted Stein & Brown method) Melting Pt (deg C): 240.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-012 (Modified Grain method) Subcooled liquid VP: 7.9E-010 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): 2.366 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 553.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.622E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8341 Biowin2 (Non-Linear Model) : 0.7230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2426 (months ) Biowin4 (Primary Survey Model) : 3.4444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1395 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5925 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): 1.05E-007 Pa (7.9E-010 mm Hg) Log Koa (Koawin est ): 16.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.5 Octanol/air (Koa) model: 7.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2262 E-12 cm3/molecule-sec Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.047 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 : 2.991E+004 Log Koc: 4.476 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 = 2.248 (BCF = 176.9) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 5.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.09E+011 hours (8.71E+009 days) Half-Life from Model Lake : 2.28E+012 hours (9.502E+010 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 4.62e-005 12.1 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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