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3-Carbamoyl-1-[2-(2-methyl-5-oxo-4-propyltetrahydro-2-furanyl)-2-oxoethyl]pyridinium
CCCC1CC(OC1=O)(C)C(=O)C[n+]2cccc(c2)C(=O)N
InChI=1S/C16H20N2O4/c1-3-5-11-8-16(2,22-15(11)21)13(19)10-18-7-4-6-12(9-18)14(17)20/h4,6-7,9,11H,3,5,8,10H2,1-2H3,(H-,17,20)/p+1
MXEDMLHKHITQEU-UHFFFAOYSA-O
CSID:2355567, http://www.chemspider.com/Chemical-Structure.2355567.html (accessed 14:52, May 21, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.54 (Adapted Stein & Brown method) Melting Pt (deg C): 214.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 399.9 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.019E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -13.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.9633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3758 (weeks-months) Biowin4 (Primary Survey Model) : 3.6659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6735 Biowin6 (MITI Non-Linear Model): 0.5473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8295 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): 2.81E-006 Pa (2.11E-008 mm Hg) Log Koa (Koawin est ): 13.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7471 E-12 cm3/molecule-sec Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.4 Log Koc: 2.372 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: 0.17 (estimated) Volatilization from Water: Henry LC: 1.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.056E+011 hours (3.357E+010 days) Half-Life from Model Lake : 8.788E+012 hours (3.662E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.06e-006 26.3 1000 Water 45.5 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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