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3-Acetyl-1-{2-[(3-methylbutyl)amino]-2-oxoethyl}pyridinium
O=C(c1ccc[n+](c1)CC(=O)NCCC(C)C)C
InChI=1S/C14H20N2O2/c1-11(2)6-7-15-14(18)10-16-8-4-5-13(9-16)12(3)17/h4-5,8-9,11H,6-7,10H2,1-3H3/p+1
XOXHGIYXCBVTRN-UHFFFAOYSA-O
CSID:7122952, http://www.chemspider.com/Chemical-Structure.7122952.html (accessed 04:30, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.20 (Adapted Stein & Brown method) Melting Pt (deg C): 160.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-007 (Modified Grain method) Subcooled liquid VP: 5.55E-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): 454.1 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0074e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.647E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -10.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.8464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5715 (weeks-months) Biowin4 (Primary Survey Model) : 3.6712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3464 Biowin6 (MITI Non-Linear Model): 0.2270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8320 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): 0.00074 Pa (5.55E-006 mm Hg) Log Koa (Koawin est ): 12.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00405 Octanol/air (Koa) model: 2.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.245 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4838 E-12 cm3/molecule-sec Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 896.5 Log Koc: 2.953 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 = 0.011 (BCF = 1.026) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 2.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.255E+009 hours (1.356E+008 days) Half-Life from Model Lake : 3.551E+010 hours (1.48E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 3.21e-006 16.6 1000 Water 22.9 900 1000 Soil 77.1 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 1.43e+003 hr
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