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1-{4-[(4-Nitrophenyl)sulfonyl]-1,3-butadien-1-yl}piperidinium
c1cc(ccc1[N+](=O)[O-])S(=O)(=O)C=CC=C[NH+]2CCCCC2
InChI=1S/C15H18N2O4S/c18-17(19)14-6-8-15(9-7-14)22(20,21)13-5-4-12-16-10-2-1-3-11-16/h4-9,12-13H,1-3,10-11H2/p+1
OHMGDDPKUMUJJJ-UHFFFAOYSA-O
CSID:3718934, http://www.chemspider.com/Chemical-Structure.3718934.html (accessed 23:36, May 9, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.05 (Adapted Stein & Brown method) Melting Pt (deg C): 193.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-009 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 750.4 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2660.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.019E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -9.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0838 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0624 (months ) Biowin4 (Primary Survey Model) : 2.9862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3631 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7287 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): 4.13E-005 Pa (3.1E-007 mm Hg) Log Koa (Koawin est ): 11.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0726 Octanol/air (Koa) model: 0.0316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.724 Mackay model : 0.853 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.8593 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.726 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.59E+004 Log Koc: 4.201 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 = 0.833 (BCF = 6.806) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.652E+007 hours (2.355E+006 days) Half-Life from Model Lake : 6.166E+008 hours (2.569E+007 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.000622 1.39 1000 Water 23.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.87e+003 hr
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