Try beta.chemspider
- 1 of 5 defined stereocentres
2-(Adamantan-1-yl)-2-oxoethyl (2S)-2-(4-fluorophenoxy)propanoate
Fc4ccc(O[C@H](C(=O)OCC(=O)C13CC2CC(CC(C1)C2)C3)C)cc4
InChI=1S/C21H25FO4/c1-13(26-18-4-2-17(22)3-5-18)20(24)25-12-19(23)21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,13-16H,6-12H2,1H3/t13-,14?,15?,16?,21?/m0/s1
SJPGYEPXJNBLCB-JHMRYYBSSA-N
CSID:6635763, http://www.chemspider.com/Chemical-Structure.6635763.html (accessed 09:31, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.28 (Adapted Stein & Brown method) Melting Pt (deg C): 152.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-007 (Modified Grain method) Subcooled liquid VP: 4.94E-006 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): 0.4874 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.394E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -5.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1050 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8432 (months ) Biowin4 (Primary Survey Model) : 3.4716 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5693 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7431 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): 0.000659 Pa (4.94E-006 mm Hg) Log Koa (Koawin est ): 10.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.00741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7256 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.082E+004 Log Koc: 4.034 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.977E+000 L/mol-sec Kb Half-Life at pH 8: 4.057 days Kb Half-Life at pH 7: 40.568 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.944 (BCF = 878.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 4.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.555E+004 hours (1065 days) Half-Life from Model Lake : 2.789E+005 hours (1.162E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0817 6.3 1000 Water 9.17 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 15.4 1.3e+004 0 Persistence Time: 2.34e+003 hr
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