Try beta.chemspider
3,3'-Methylenebis(4-hydroxy-6-methyl-2H-pyran-2-one)
Cc1cc(c(c(=O)o1)Cc2c(cc(oc2=O)C)O)O
InChI=1S/C13H12O6/c1-6-3-10(14)8(12(16)18-6)5-9-11(15)4-7(2)19-13(9)17/h3-4,14-15H,5H2,1-2H3
DVLLGHPCJPEUHA-UHFFFAOYSA-N
CSID:13000512, http://www.chemspider.com/Chemical-Structure.13000512.html (accessed 12:34, May 16, 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) = -0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.15 (Adapted Stein & Brown method) Melting Pt (deg C): 205.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-013 (Modified Grain method) Subcooled liquid VP: 2.47E-011 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): 5.239e+004 log Kow used: -0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 532.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.50 (KowWin est) Log Kaw used: -7.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2876 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2156 (weeks ) Biowin4 (Primary Survey Model) : 4.1833 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9984 Biowin6 (MITI Non-Linear Model): 0.9108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1651 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 7.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 2.91E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.9860 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 821.340027 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 2.009 Min Fraction sorbed to airborne particulates (phi): 1 (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: -0.50 (estimated) Volatilization from Water: Henry LC: 6.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+006 hours (6.073E+004 days) Half-Life from Model Lake : 1.59E+007 hours (6.625E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00444 0.0326 1000 Water 47.1 360 1000 Soil 52.8 720 1000 Sediment 0.0865 3.24e+003 0 Persistence Time: 353 hr
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