Try beta.chemspider
- Charge
(3,4-Dimethyl-2-oxo-2H-pyran-6-yl)acetate
Cc1cc(oc(=O)c1C)CC(=O)[O-]
InChI=1S/C9H10O4/c1-5-3-7(4-8(10)11)13-9(12)6(5)2/h3H,4H2,1-2H3,(H,10,11)/p-1
GJTFSTSOVFXWJC-UHFFFAOYSA-M
CSID:2285597, http://www.chemspider.com/Chemical-Structure.2285597.html (accessed 05:32, Jun 18, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.11 (Adapted Stein & Brown method) Melting Pt (deg C): 114.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method) Subcooled liquid VP: 9.98E-005 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): 3.706e+004 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.344E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -6.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9077 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3014 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1994 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7515 Biowin6 (MITI Non-Linear Model): 0.7932 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9880 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): 0.0133 Pa (9.98E-005 mm Hg) Log Koa (Koawin est ): 7.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 3.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00808 Mackay model : 0.0177 Octanol/air (Koa) model: 0.000243 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.2425 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.268 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.65 (estimated) Volatilization from Water: Henry LC: 8.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.97E+004 hours (3738 days) Half-Life from Model Lake : 9.787E+005 hours (4.078E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0222 0.118 1000 Water 41.3 208 1000 Soil 58.6 416 1000 Sediment 0.0744 1.87e+003 0 Persistence Time: 245 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight