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1-[(2S)-3-(4-Formylphenoxy)-2-hydroxypropyl]pyridinium
c1cc[n+](cc1)C[C@@H](COc2ccc(cc2)C=O)O
InChI=1S/C15H16NO3/c17-11-13-4-6-15(7-5-13)19-12-14(18)10-16-8-2-1-3-9-16/h1-9,11,14,18H,10,12H2/q+1/t14-/m0/s1
UMTLAKXINDRRRC-AWEZNQCLSA-N
CSID:694982, http://www.chemspider.com/Chemical-Structure.694982.html (accessed 05:17, Jun 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.61 (Adapted Stein & Brown method) Melting Pt (deg C): 138.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-008 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 675.4 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52050 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.907E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -11.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1998 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7525 (weeks ) Biowin4 (Primary Survey Model) : 3.8783 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8336 Biowin6 (MITI Non-Linear Model): 0.8787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2967 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.32E-005 Pa (2.49E-007 mm Hg) Log Koa (Koawin est ): 13.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0904 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8724 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.9 Log Koc: 2.193 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 = 0.001 (BCF = 1.002) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.962E+009 hours (3.734E+008 days) Half-Life from Model Lake : 9.776E+010 hours (4.073E+009 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.01e-005 5.85 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 681 hr
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