- Charge
2,6-Bis(2-methyl-2-propanyl)-4-(phenylcarbamoyl)pyrylium
CC(C)(C)c1cc(cc([o+]1)C(C)(C)C)C(=O)Nc2ccccc2
InChI=1S/C20H25NO2/c1-19(2,3)16-12-14(13-17(23-16)20(4,5)6)18(22)21-15-10-8-7-9-11-15/h7-13H,1-6H3/p+1
XXUPPHAMPQBWAY-UHFFFAOYSA-O
CSID:2032690, http://www.chemspider.com/Chemical-Structure.2032690.html (accessed 03:16, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.28 (Adapted Stein & Brown method) Melting Pt (deg C): 178.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-008 (Modified Grain method) Subcooled liquid VP: 1.51E-006 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): 0.06692 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.359E-007 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) : 0.5692 Biowin2 (Non-Linear Model) : 0.4052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0523 (months ) Biowin4 (Primary Survey Model) : 3.3004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1004 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2837 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): 0.000201 Pa (1.51E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0149 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.35 Mackay model : 0.544 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.6616 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.526E+004 Log Koc: 4.656 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 = 3.980 (BCF = 9553) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 2.36E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4389 hours (182.9 days) Half-Life from Model Lake : 4.803E+004 hours (2001 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.0134 1.14 1000 Water 2.77 1.44e+003 1000 Soil 36.4 2.88e+003 1000 Sediment 60.8 1.3e+004 0 Persistence Time: 3.9e+003 hr
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