Try beta.chemspider
- 4 of 4 defined stereocentres
Diisobutyl (1S,2R,3S,4S)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
Fc1cccc(c1)[C@H]2[C@@H](C(=O)C[C@@](O)(C)[C@H]2C(=O)OCC(C)C)C(=O)OCC(C)C
InChI=1S/C23H31FO6/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/h6-9,13-14,18-20,28H,10-12H2,1-5H3/t18-,19+,20+,23-/m0/s1
MOBZJTQVGSXGLX-VAWZGJIGSA-N
CSID:5730831, http://www.chemspider.com/Chemical-Structure.5730831.html (accessed 16:20, Jun 14, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.64 (Adapted Stein & Brown method) Melting Pt (deg C): 170.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method) Subcooled liquid VP: 3.35E-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): 5.935 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.818 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.741E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -12.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0377 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8295 (months ) Biowin4 (Primary Survey Model) : 3.4654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4127 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7281 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): 4.47E-007 Pa (3.35E-009 mm Hg) Log Koa (Koawin est ): 16.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.72 Octanol/air (Koa) model: 3.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9029 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (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 = 2.079 (BCF = 120.1) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 7.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+011 hours (6.916E+009 days) Half-Life from Model Lake : 1.811E+012 hours (7.545E+010 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.09e-005 8.31 1000 Water 9.01 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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