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1-(3-{[(3,4-Dimethoxyphenyl)sulfonyl]amino}propyl)pyrrolidinium
O=S(=O)(NCCC[NH+]1CCCC1)c2ccc(OC)c(OC)c2
InChI=1S/C15H24N2O4S/c1-20-14-7-6-13(12-15(14)21-2)22(18,19)16-8-5-11-17-9-3-4-10-17/h6-7,12,16H,3-5,8-11H2,1-2H3/p+1
HRMNXIPXFUDJIF-UHFFFAOYSA-O
CSID:7135570, http://www.chemspider.com/Chemical-Structure.7135570.html (accessed 01:32, Jun 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.95 (Adapted Stein & Brown method) Melting Pt (deg C): 184.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) Subcooled liquid VP: 8.72E-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): 4120 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 719.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.972E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -10.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6497 Biowin2 (Non-Linear Model) : 0.6499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1023 (months ) Biowin4 (Primary Survey Model) : 3.2401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2933 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7303 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): 0.000116 Pa (8.72E-007 mm Hg) Log Koa (Koawin est ): 11.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0258 Octanol/air (Koa) model: 0.0946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.482 Mackay model : 0.674 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9014 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3610 Log Koc: 3.557 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 = 0.485 (BCF = 3.057) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.823E+008 hours (2.01E+007 days) Half-Life from Model Lake : 5.261E+009 hours (2.192E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.48e-005 2.34 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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