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2,3-Dimethyl-1-(2-{[(3-methylbutyl)carbamoyl]amino}-2-oxoethyl)pyridinium
O=C(NCCC(C)C)NC(=O)C[n+]1cccc(c1C)C
InChI=1S/C15H23N3O2/c1-11(2)7-8-16-15(20)17-14(19)10-18-9-5-6-12(3)13(18)4/h5-6,9,11H,7-8,10H2,1-4H3,(H-,16,17,19,20)/p+1
HHCFJRQOPCOPSK-UHFFFAOYSA-O
CSID:7120614, http://www.chemspider.com/Chemical-Structure.7120614.html (accessed 13:48, May 12, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.37 (Adapted Stein & Brown method) Melting Pt (deg C): 209.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-010 (Modified Grain method) Subcooled liquid VP: 4.28E-008 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): 14.2 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7244 Biowin2 (Non-Linear Model) : 0.5523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4343 (weeks-months) Biowin4 (Primary Survey Model) : 3.3090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0899 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4408 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): 5.71E-006 Pa (4.28E-008 mm Hg) Log Koa (Koawin est ): 13.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.526 Octanol/air (Koa) model: 12.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0005 E-12 cm3/molecule-sec Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5784 Log Koc: 3.762 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 = 2.061 (BCF = 115) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.338E+008 hours (2.224E+007 days) Half-Life from Model Lake : 5.823E+009 hours (2.426E+008 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000399 19.7 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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