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2-Amino-1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridinium
COc1ccc(cc1OC)C(=O)C[n+]2ccccc2N
InChI=1S/C15H16N2O3/c1-19-13-7-6-11(9-14(13)20-2)12(18)10-17-8-4-3-5-15(17)16/h3-9,16H,10H2,1-2H3/p+1
QXAXIANPFIQCRZ-UHFFFAOYSA-O
CSID:3059198, http://www.chemspider.com/Chemical-Structure.3059198.html (accessed 18:54, May 17, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.77 (Adapted Stein & Brown method) Melting Pt (deg C): 160.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-007 (Modified Grain method) Subcooled liquid VP: 4.54E-006 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): 809.3 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.265E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6543 Biowin2 (Non-Linear Model) : 0.7798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3215 (weeks-months) Biowin4 (Primary Survey Model) : 3.4771 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3573 Biowin6 (MITI Non-Linear Model): 0.1415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2788 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): 0.000605 Pa (4.54E-006 mm Hg) Log Koa (Koawin est ): 13.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00496 Octanol/air (Koa) model: 8.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7431 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 278.2 Log Koc: 2.444 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 = -0.336 (BCF = 0.4608) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 2.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.903E+010 hours (1.626E+009 days) Half-Life from Model Lake : 4.258E+011 hours (1.774E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 3.41e-007 6.46 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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