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2-Methoxypyrylium
COc1[o+]cccc1
InChI=1S/C6H7O2/c1-7-6-4-2-3-5-8-6/h2-5H,1H3/q+1
VOKJVDXYGGTMSP-UHFFFAOYSA-N
CSID:10560116, http://www.chemspider.com/Chemical-Structure.10560116.html (accessed 22:16, Apr 28, 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.11 (Adapted Stein & Brown method) Melting Pt (deg C): -54.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9671 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5473.9 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]: 3.069E-004 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) : 0.3473 Biowin2 (Non-Linear Model) : 0.1193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9449 (weeks ) Biowin4 (Primary Survey Model) : 3.6777 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4082 Biowin6 (MITI Non-Linear Model): 0.3417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2052 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): 2.55E+003 Pa (19.1 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-009 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-008 Mackay model : 9.42E-008 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.8296 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 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): 6.84E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.18 Log Koc: 1.450 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 = 0.244 (BCF = 1.755) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 0.000307 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.087 hours Half-Life from Model Lake : 122.1 hours (5.086 days) Removal In Wastewater Treatment: Total removal: 14.15 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.63 percent Total to Air: 12.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.63 1.1 1000 Water 52.3 360 1000 Soil 47 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 166 hr
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