Try beta.chemspider
- 4 of 4 defined stereocentres
Bis(2-methyl-2-propanyl) (1S,2R,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate
C[C@]1(CC(=O)[C@H]([C@@H]([C@@H]1C(=O)OC(C)(C)C)c2ccc(cc2)F)C(=O)OC(C)(C)C)O
InChI=1S/C23H31FO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17+,18+,23+/m0/s1
OTQDLQQBDUZGJH-PMECCGAFSA-N
CSID:10056043, http://www.chemspider.com/Chemical-Structure.10056043.html (accessed 05:28, Jun 1, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.44 (Adapted Stein & Brown method) Melting Pt (deg C): 173.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method) Subcooled liquid VP: 6.32E-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): 6.881 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.256 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]: 1.487E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -12.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4055 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4053 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1585 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5513 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2760 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): 8.43E-007 Pa (6.32E-009 mm Hg) Log Koa (Koawin est ): 16.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.56 Octanol/air (Koa) model: 2.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9334 E-12 cm3/molecule-sec Half-Life = 0.537 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.4 Log Koc: 2.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.244E-005 L/mol-sec Kb Half-Life at pH 8: 1765.257 years Kb Half-Life at pH 7: 1.765E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.021 (BCF = 105.1) log Kow used: 3.53 (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: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 2.18e-006 12.9 1000 Water 4.74 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.561 3.89e+004 0 Persistence Time: 7.62e+003 hr
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