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2,3-Dimethyl-1-[2-oxo-2-(1,2,5-trimethyl-1H-pyrrol-3-yl)ethyl]pyridinium
O=C(c1c(n(c(c1)C)C)C)C[n+]2cccc(c2C)C
InChI=1S/C16H21N2O/c1-11-7-6-8-18(13(11)3)10-16(19)15-9-12(2)17(5)14(15)4/h6-9H,10H2,1-5H3/q+1
VIRHBZFKUSKLOH-UHFFFAOYSA-N
CSID:7120540, http://www.chemspider.com/Chemical-Structure.7120540.html (accessed 12:22, Apr 23, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.59 (Adapted Stein & Brown method) Melting Pt (deg C): 131.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-006 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 11.88 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 842.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.089E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -7.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8505 Biowin2 (Non-Linear Model) : 0.7702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3086 (weeks-months) Biowin4 (Primary Survey Model) : 3.1801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.1287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4782 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): 0.006 Pa (4.5E-005 mm Hg) Log Koa (Koawin est ): 11.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0005 Octanol/air (Koa) model: 0.0371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0177 Mackay model : 0.0385 Octanol/air (Koa) model: 0.748 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.9437 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.304E+004 Log Koc: 4.115 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 = 1.398 (BCF = 24.99) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 1.07E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.778E+005 hours (3.658E+004 days) Half-Life from Model Lake : 9.576E+006 hours (3.99E+005 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00718 1.7 1000 Water 11.8 900 1000 Soil 86.4 1.8e+003 1000 Sediment 1.82 8.1e+003 0 Persistence Time: 1.74e+003 hr
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