Try beta.chemspider
Diisopropyl 4-hydroxy-4-methyl-2-[4-(2-methyl-2-propanyl)phenyl]-6-oxo-1,3-cyclohexanedicarboxylate
CC(C)OC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OC(C)C)c2ccc(cc2)C(C)(C)C
InChI=1S/C25H36O6/c1-14(2)30-22(27)20-18(26)13-25(8,29)21(23(28)31-15(3)4)19(20)16-9-11-17(12-10-16)24(5,6)7/h9-12,14-15,19-21,29H,13H2,1-8H3
UTHOPROUGTUCHE-UHFFFAOYSA-N
CSID:3012989, http://www.chemspider.com/Chemical-Structure.3012989.html (accessed 19:55, May 11, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.93 (Adapted Stein & Brown method) Melting Pt (deg C): 178.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-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): 1.229 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.440E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -12.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5836 Biowin2 (Non-Linear Model) : 0.8459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0021 (months ) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3354 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3530 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 ): 16.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 1.44E+004 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 = 28.9192 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.438 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 576.2 Log Koc: 2.761 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 = 2.639 (BCF = 435.6) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 9.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+011 hours (5.569E+009 days) Half-Life from Model Lake : 1.458E+012 hours (6.076E+010 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 3.57e-005 8.88 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 3.02e+003 hr
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