Try beta.chemspider
Diisopropyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CC(C)OC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OC(C)C)c2ccc3c(c2)OCO3
InChI=1S/C22H28O8/c1-11(2)29-20(24)18-14(23)9-22(5,26)19(21(25)30-12(3)4)17(18)13-6-7-15-16(8-13)28-10-27-15/h6-8,11-12,17-19,26H,9-10H2,1-5H3
QWYGVISYQCTGHW-UHFFFAOYSA-N
CSID:2386306, http://www.chemspider.com/Chemical-Structure.2386306.html (accessed 01:03, Apr 30, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.10 (Adapted Stein & Brown method) Melting Pt (deg C): 186.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-011 (Modified Grain method) Subcooled liquid VP: 7.53E-010 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): 843.2 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6462.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -13.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0239 Biowin2 (Non-Linear Model) : 0.0211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2985 (weeks-months) Biowin4 (Primary Survey Model) : 3.5039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3331 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1326 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): 1E-007 Pa (7.53E-010 mm Hg) Log Koa (Koawin est ): 14.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.9 Octanol/air (Koa) model: 115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.6433 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.961 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (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]: Total Kb for pH > 8 at 25 deg C : 2.451E-005 L/mol-sec Kb Half-Life at pH 8: 896.000 years Kb Half-Life at pH 7: 8959.998 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.150 (BCF = 1.413) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 6.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+012 hours (7.614E+010 days) Half-Life from Model Lake : 1.993E+013 hours (8.306E+011 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.23e-005 0.664 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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