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4-Benzyl-1-[2-(1-naphthyl)-2-oxoethyl]pyridinium
c1ccc(cc1)Cc2cc[n+](cc2)CC(=O)c3cccc4c3cccc4
InChI=1S/C24H20NO/c26-24(23-12-6-10-21-9-4-5-11-22(21)23)18-25-15-13-20(14-16-25)17-19-7-2-1-3-8-19/h1-16H,17-18H2/q+1
IRGMRVUVIOZOEL-UHFFFAOYSA-N
CSID:4327799, http://www.chemspider.com/Chemical-Structure.4327799.html (accessed 14:53, Jun 14, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.54 (Adapted Stein & Brown method) Melting Pt (deg C): 200.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.04E-010 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 0.1145 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.127E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -8.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.5315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3760 (weeks-months) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0517 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9603 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): 7.55E-006 Pa (5.66E-008 mm Hg) Log Koa (Koawin est ): 13.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.398 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0893 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.506E+006 Log Koc: 6.178 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 = 2.790 (BCF = 617.3) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.19E+006 hours (2.579E+005 days) Half-Life from Model Lake : 6.753E+007 hours (2.814E+006 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0157 9.48 1000 Water 4.95 900 1000 Soil 55.5 1.8e+003 1000 Sediment 39.5 8.1e+003 0 Persistence Time: 2.81e+003 hr
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