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1-[2-Oxo-2-(pentamethylphenyl)ethyl]pyridinium
Cc1c(c(c(c(c1C)C)C(=O)C[n+]2ccccc2)C)C
InChI=1S/C18H22NO/c1-12-13(2)15(4)18(16(5)14(12)3)17(20)11-19-9-7-6-8-10-19/h6-10H,11H2,1-5H3/q+1
GKFGUJMUXLSQTQ-UHFFFAOYSA-N
CSID:376768, http://www.chemspider.com/Chemical-Structure.376768.html (accessed 04:56, Jul 1, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.89 (Adapted Stein & Brown method) Melting Pt (deg C): 137.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-006 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 1.151 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.075E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -5.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9000 Biowin2 (Non-Linear Model) : 0.8362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2094 (months ) Biowin4 (Primary Survey Model) : 3.0957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3293 Biowin6 (MITI Non-Linear Model): 0.1391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8658 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): 0.00359 Pa (2.69E-005 mm Hg) Log Koa (Koawin est ): 10.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000836 Octanol/air (Koa) model: 0.0156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0293 Mackay model : 0.0627 Octanol/air (Koa) model: 0.555 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.2731 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.455E+004 Log Koc: 4.390 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 = 2.256 (BCF = 180.2) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 3.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.924E+004 hours (1219 days) Half-Life from Model Lake : 3.192E+005 hours (1.33E+004 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0594 5.21 1000 Water 8.06 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 21.1 1.3e+004 0 Persistence Time: 2.56e+003 hr
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