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6-phenyl-4,5-dihydropyran-1-ium-3-ol
[O+]=1\C=C(\O)CCC=1c2ccccc2
InChI=1S/C11H10O2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2/p+1
ZLQHYVYMEVRZDE-UHFFFAOYSA-O
CSID:8187977, http://www.chemspider.com/Chemical-Structure.8187977.html (accessed 05:39, Jul 9, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.65 (Adapted Stein & Brown method) Melting Pt (deg C): 64.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-005 (Modified Grain method) Subcooled liquid VP: 0.000147 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): 150.3 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.541E-008 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) : 0.9510 Biowin2 (Non-Linear Model) : 0.9689 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9940 (weeks ) Biowin4 (Primary Survey Model) : 3.7293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4388 Biowin6 (MITI Non-Linear Model): 0.3951 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3963 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): 0.0196 Pa (0.000147 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000153 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0055 Mackay model : 0.0121 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.8976 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 306.2 Log Koc: 2.486 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 = 1.632 (BCF = 42.9) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 9.54E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8124 hours (338.5 days) Half-Life from Model Lake : 8.874E+004 hours (3698 days) Removal In Wastewater Treatment: Total removal: 5.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.112 1.16 1000 Water 24.9 360 1000 Soil 74.5 720 1000 Sediment 0.441 3.24e+003 0 Persistence Time: 470 hr
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