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2-[(2-Hydroxyethyl)(methyl)amino]pyridinium
OCCN(c1[nH+]cccc1)C
InChI=1S/C8H12N2O/c1-10(6-7-11)8-4-2-3-5-9-8/h2-5,11H,6-7H2,1H3/p+1
MWGKOPUDDQZERY-UHFFFAOYSA-O
CSID:5307808, http://www.chemspider.com/Chemical-Structure.5307808.html (accessed 06:23, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.92 (Adapted Stein & Brown method) Melting Pt (deg C): 61.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000476 (Modified Grain method) Subcooled liquid VP: 0.00103 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): 2.065e+004 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.616E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -9.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4740 Biowin2 (Non-Linear Model) : 0.1306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5538 (weeks-months) Biowin4 (Primary Survey Model) : 3.4509 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4343 Biowin6 (MITI Non-Linear Model): 0.3091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1257 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): 0.137 Pa (0.00103 mm Hg) Log Koa (Koawin est ): 10.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-005 Octanol/air (Koa) model: 0.00493 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000788 Mackay model : 0.00174 Octanol/air (Koa) model: 0.283 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9196 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.65 (estimated) Volatilization from Water: Henry LC: 5.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.328E+008 hours (5.532E+006 days) Half-Life from Model Lake : 1.448E+009 hours (6.035E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.34e-005 5.84 1000 Water 43.6 900 1000 Soil 56.3 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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