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4-(4-Nitrobenzyl)-1-(3-sulfopropyl)pyridinium
c1cc(ccc1Cc2cc[n+](cc2)CCCS(=O)(=O)O)[N+](=O)[O-]
InChI=1S/C15H16N2O5S/c18-17(19)15-4-2-13(3-5-15)12-14-6-9-16(10-7-14)8-1-11-23(20,21)22/h2-7,9-10H,1,8,11-12H2/p+1
MGUMANCCSAOYHQ-UHFFFAOYSA-O
CSID:2061025, http://www.chemspider.com/Chemical-Structure.2061025.html (accessed 11:28, Aug 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.30 (Adapted Stein & Brown method) Melting Pt (deg C): 217.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-013 (Modified Grain method) Subcooled liquid VP: 8.42E-011 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): 288.1 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.136E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4449 Biowin2 (Non-Linear Model) : 0.9577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months) Biowin4 (Primary Survey Model) : 3.3612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3208 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1852 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): 1.12E-008 Pa (8.42E-011 mm Hg) Log Koa (Koawin est ): 13.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 267 Octanol/air (Koa) model: 5.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3096 E-12 cm3/molecule-sec Half-Life = 1.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.342 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5642 Log Koc: 3.751 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: 1.19 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.763E+010 hours (2.818E+009 days) Half-Life from Model Lake : 7.378E+011 hours (3.074E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00298 40.7 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0847 8.1e+003 0 Persistence Time: 1.09e+003 hr
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