Try beta.chemspider
6-Hydroxy-2-(2,2,2',2'-tetramethyl-4,4'-bi-1,3-dioxol-5-yl)-2H-pyran-3(6H)-one
CC1(OCC(O1)C2C(OC(O2)(C)C)C3C(=O)C=CC(O3)O)C
InChI=1S/C15H22O7/c1-14(2)18-7-9(20-14)12-13(22-15(3,4)21-12)11-8(16)5-6-10(17)19-11/h5-6,9-13,17H,7H2,1-4H3
QCBNPKMBZQMLDX-UHFFFAOYSA-N
CSID:381446, http://www.chemspider.com/Chemical-Structure.381446.html (accessed 15:43, Jul 7, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.71 (Adapted Stein & Brown method) Melting Pt (deg C): 163.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-009 (Modified Grain method) Subcooled liquid VP: 8.37E-008 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): 4825 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7743e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -15.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3412 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1744 (months ) Biowin4 (Primary Survey Model) : 3.1459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2944 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7659 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): 1.12E-005 Pa (8.37E-008 mm Hg) Log Koa (Koawin est ): 16.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.269 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.8728 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.760 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.931 (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: 0.97 (estimated) Volatilization from Water: Henry LC: 4.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+014 hours (1.047E+013 days) Half-Life from Model Lake : 2.742E+015 hours (1.142E+014 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 5.8e-010 1.43 1000 Water 43.6 1.44e+003 1000 Soil 56.3 2.88e+003 1000 Sediment 0.0927 1.3e+004 0 Persistence Time: 1.28e+003 hr
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