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1-(2-Oxo-2-phenylethyl)-4-pentylpyridinium
CCCCCc1cc[n+](cc1)CC(=O)c2ccccc2
InChI=1S/C18H22NO/c1-2-3-5-8-16-11-13-19(14-12-16)15-18(20)17-9-6-4-7-10-17/h4,6-7,9-14H,2-3,5,8,15H2,1H3/q+1
YZDHLAOJWNRQAK-UHFFFAOYSA-N
CSID:360249, http://www.chemspider.com/Chemical-Structure.360249.html (accessed 06:05, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.91 (Adapted Stein & Brown method) Melting Pt (deg C): 130.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-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): 1.791 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.614E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -5.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9178 Biowin2 (Non-Linear Model) : 0.9509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8291 (weeks ) Biowin4 (Primary Survey Model) : 3.6437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2478 Biowin6 (MITI Non-Linear Model): 0.1552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6116 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 ): 10.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000836 Octanol/air (Koa) model: 0.00438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0293 Mackay model : 0.0627 Octanol/air (Koa) model: 0.259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6884 E-12 cm3/molecule-sec Half-Life = 1.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.773 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 : 3.822E+004 Log Koc: 4.582 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 = 2.083 (BCF = 120.9) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 6.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+004 hours (581.8 days) Half-Life from Model Lake : 1.525E+005 hours (6353 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.672 29.5 1000 Water 16.5 360 1000 Soil 73.1 720 1000 Sediment 9.8 3.24e+003 0 Persistence Time: 698 hr
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