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3-Acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]pyridinium
CC(=O)c1ccc[n+](c1)CCc2ccc(c(c2)OC)OC
InChI=1S/C17H20NO3/c1-13(19)15-5-4-9-18(12-15)10-8-14-6-7-16(20-2)17(11-14)21-3/h4-7,9,11-12H,8,10H2,1-3H3/q+1
DIMGIOWAKUELOX-UHFFFAOYSA-N
CSID:372975, http://www.chemspider.com/Chemical-Structure.372975.html (accessed 19:54, May 18, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.40 (Adapted Stein & Brown method) Melting Pt (deg C): 145.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-007 (Modified Grain method) Subcooled liquid VP: 1.34E-005 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): 51.51 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 301.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.969E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -8.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9365 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3528 (weeks-months) Biowin4 (Primary Survey Model) : 3.4981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4209 Biowin6 (MITI Non-Linear Model): 0.2577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2023 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): 0.00179 Pa (1.34E-005 mm Hg) Log Koa (Koawin est ): 11.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00168 Octanol/air (Koa) model: 0.0443 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0572 Mackay model : 0.118 Octanol/air (Koa) model: 0.78 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.6172 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3008 Log Koc: 3.478 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 = 0.675 (BCF = 4.729) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 1.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.619E+006 hours (4.008E+005 days) Half-Life from Model Lake : 1.049E+008 hours (4.372E+006 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.000854 5.07 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.75e+003 hr
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