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1-(4-Acetoxybutyl)-3-hydroxypyridinium
CC(=O)OCCCC[n+]1cccc(c1)O
InChI=1S/C11H15NO3/c1-10(13)15-8-3-2-6-12-7-4-5-11(14)9-12/h4-5,7,9H,2-3,6,8H2,1H3/p+1
VDLJTCCVQRAATI-UHFFFAOYSA-O
CSID:17335136, http://www.chemspider.com/Chemical-Structure.17335136.html (accessed 21:41, Jun 15, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.60 (Adapted Stein & Brown method) Melting Pt (deg C): 95.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-005 (Modified Grain method) Subcooled liquid VP: 0.00021 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): 950.3 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 705.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.266E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -8.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9374 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9311 (weeks ) Biowin4 (Primary Survey Model) : 3.8130 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7255 Biowin6 (MITI Non-Linear Model): 0.8332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7313 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): 0.028 Pa (0.00021 mm Hg) Log Koa (Koawin est ): 10.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000107 Octanol/air (Koa) model: 0.00535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00386 Mackay model : 0.0085 Octanol/air (Koa) model: 0.3 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3193 E-12 cm3/molecule-sec Half-Life = 0.868 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1359 Log Koc: 3.133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.752 (BCF = 5.647) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 8.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.736E+006 hours (4.057E+005 days) Half-Life from Model Lake : 1.062E+008 hours (4.425E+006 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.00171 20.8 1000 Water 24.1 360 1000 Soil 75.8 720 1000 Sediment 0.076 3.24e+003 0 Persistence Time: 697 hr
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