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6-Methyl-4,5-dihydro-3-pyraniumolate
[O-]\C1=C\[O+]=C(\C)CC1
InChI=1S/C6H8O2/c1-5-2-3-6(7)4-8-5/h4H,2-3H2,1H3
BBUBHTOSTVBPIO-UHFFFAOYSA-N
CSID:8572245, http://www.chemspider.com/Chemical-Structure.8572245.html (accessed 04:37, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.65 (Adapted Stein & Brown method) Melting Pt (deg C): -8.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3007 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 345.97 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]: 7.179E-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) : 0.8524 Biowin2 (Non-Linear Model) : 0.9255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1091 (weeks ) Biowin4 (Primary Survey Model) : 3.8140 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5828 Biowin6 (MITI Non-Linear Model): 0.6867 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5757 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 17.3 Pa (0.13 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.25E-006 Mackay model : 1.38E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7691 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 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): 1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.13 Log Koc: 1.118 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 = 0.696 (BCF = 4.962) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 7.18E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 87.84 hours (3.66 days) Half-Life from Model Lake : 1047 hours (43.64 days) Removal In Wastewater Treatment: Total removal: 2.50 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.157 1.18 1000 Water 34.5 360 1000 Soil 65.3 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 389 hr
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