Try beta.chemspider
- 4 of 4 defined stereocentres
Diisobutyl (1R,2S,3S,4S)-4-hydroxy-2-(3-hydroxyphenyl)-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
O=C2C[C@@](O)(C)[C@@H](C(=O)OCC(C)C)[C@H](c1cccc(O)c1)[C@H]2C(=O)OCC(C)C
InChI=1S/C23H32O7/c1-13(2)11-29-21(26)19-17(25)10-23(5,28)20(22(27)30-12-14(3)4)18(19)15-7-6-8-16(24)9-15/h6-9,13-14,18-20,24,28H,10-12H2,1-5H3/t18-,19+,20-,23+/m1/s1
ILBYLONDTKJWFO-AWWSKVOZSA-N
CSID:5432550, http://www.chemspider.com/Chemical-Structure.5432550.html (accessed 07:10, Jun 17, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.15 (Adapted Stein & Brown method) Melting Pt (deg C): 198.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-012 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 88.54 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1166.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.300E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -16.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8891 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2973 (weeks-months) Biowin4 (Primary Survey Model) : 3.4945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4655 Biowin6 (MITI Non-Linear Model): 0.1789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6474 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): 3.27E-008 Pa (2.45E-010 mm Hg) Log Koa (Koawin est ): 19.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.8 Octanol/air (Koa) model: 7.91E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.3162 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 444.8 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.778E-005 L/mol-sec Kb Half-Life at pH 8: 1235.401 years Kb Half-Life at pH 7: 1.235E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.555 (BCF = 35.92) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 6.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856E+015 hours (7.732E+013 days) Half-Life from Model Lake : 2.024E+016 hours (8.435E+014 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 2.37e-008 2.46 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.256 8.1e+003 0 Persistence Time: 1.77e+003 hr
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