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4-[Methyl(phenyl)amino]-2,6-diphenylpyrylium
CN(c1cc([o+]c(c1)c2ccccc2)c3ccccc3)c4ccccc4
InChI=1S/C24H20NO/c1-25(21-15-9-4-10-16-21)22-17-23(19-11-5-2-6-12-19)26-24(18-22)20-13-7-3-8-14-20/h2-18H,1H3/q+1
ZXHMYFFSSQSUIM-UHFFFAOYSA-N
CSID:10573433, http://www.chemspider.com/Chemical-Structure.10573433.html (accessed 15:00, May 17, 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) = 6.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.99 (Adapted Stein & Brown method) Melting Pt (deg C): 167.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-008 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 0.01011 log Kow used: 6.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036681 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]: 1.044E-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) : 0.7654 Biowin2 (Non-Linear Model) : 0.7986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2625 (weeks-months) Biowin4 (Primary Survey Model) : 3.0861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2435 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2423 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): 9.24E-005 Pa (6.93E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0325 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.54 Mackay model : 0.722 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.8102 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.706E+006 Log Koc: 6.232 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 = 4.581 (BCF = 3.808e+004) log Kow used: 6.86 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1034 hours (43.07 days) Half-Life from Model Lake : 1.143E+004 hours (476.3 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 0.00326 0.203 1000 Water 2.25 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.5 8.1e+003 0 Persistence Time: 2.98e+003 hr
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