- Charge
2-(4-Methoxyphenyl)-4,6-diphenylpyrylium
COc1ccc(cc1)c2cc(cc([o+]2)c3ccccc3)c4ccccc4
InChI=1S/C24H19O2/c1-25-22-14-12-20(13-15-22)24-17-21(18-8-4-2-5-9-18)16-23(26-24)19-10-6-3-7-11-19/h2-17H,1H3/q+1
OGIPOZUPFZCZIZ-UHFFFAOYSA-N
CSID:2016794, http://www.chemspider.com/Chemical-Structure.2016794.html (accessed 17:07, Apr 19, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.76 (Adapted Stein & Brown method) Melting Pt (deg C): 167.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-008 (Modified Grain method) Subcooled liquid VP: 6.63E-007 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): 0.004114 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00019262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9740 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4350 (weeks-months) Biowin4 (Primary Survey Model) : 3.4449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0254 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1122 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): 8.84E-005 Pa (6.63E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0339 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.551 Mackay model : 0.731 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.1757 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.817 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1399.679932 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.179 Min Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.221E+006 Log Koc: 6.625 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 = 4.387 (BCF = 2.439e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 2.41E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 449.5 hours (18.73 days) Half-Life from Model Lake : 5058 hours (210.7 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.000303 0.0192 1000 Water 2.03 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.05e+003 hr
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