Try beta.chemspider
Diisopropyl 4-hydroxy-2-(4-hydroxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
CC(C)OC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OC(C)C)c2ccc(cc2)O
InChI=1S/C21H28O7/c1-11(2)27-19(24)17-15(23)10-21(5,26)18(20(25)28-12(3)4)16(17)13-6-8-14(22)9-7-13/h6-9,11-12,16-18,22,26H,10H2,1-5H3
HWBYUOYCSFAYNC-UHFFFAOYSA-N
CSID:2386307, http://www.chemspider.com/Chemical-Structure.2386307.html (accessed 14:02, May 21, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.94 (Adapted Stein & Brown method) Melting Pt (deg C): 182.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-011 (Modified Grain method) Subcooled liquid VP: 1.24E-009 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): 912.4 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12913 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.590E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -16.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9024 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3593 (weeks-months) Biowin4 (Primary Survey Model) : 3.5349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4501 Biowin6 (MITI Non-Linear Model): 0.1718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6994 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 18.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 1.46E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1129 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 130.8 Log Koc: 2.116 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 = 0.799 (BCF = 6.296) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 3.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.16E+015 hours (1.317E+014 days) Half-Life from Model Lake : 3.448E+016 hours (1.437E+015 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 3.17e-009 4.07 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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