Try beta.chemspider
- 2 of 2 defined stereocentres
(3S)-6,6-Dimethyl-5-oxo-3-phenylheptyl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
O=C(C(C)(C)C)C[C@@H](c1ccccc1)CCOC(=O)[C@](OC)(c2ccccc2)C(F)(F)F
InChI=1S/C25H29F3O4/c1-23(2,3)21(29)17-19(18-11-7-5-8-12-18)15-16-32-22(30)24(31-4,25(26,27)28)20-13-9-6-10-14-20/h5-14,19H,15-17H2,1-4H3/t19-,24+/m0/s1
BZSFBNVTQJKHGI-YADARESESA-N
CSID:8609323, http://www.chemspider.com/Chemical-Structure.8609323.html (accessed 03:34, Apr 26, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.02 (Adapted Stein & Brown method) Melting Pt (deg C): 168.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-008 (Modified Grain method) Subcooled liquid VP: 6.91E-007 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): 0.04733 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -6.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2107 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3446 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2445 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1493 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): 9.21E-005 Pa (6.91E-007 mm Hg) Log Koa (Koawin est ): 12.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0326 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.54 Mackay model : 0.723 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0339 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.340 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.513E+004 Log Koc: 4.741 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.275E-004 L/mol-sec Kb Half-Life at pH 8: 96.559 years Kb Half-Life at pH 7: 965.588 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.353 (BCF = 2253) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 3.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.405E+005 hours (1.419E+004 days) Half-Life from Model Lake : 3.714E+006 hours (1.548E+005 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.00976 10.7 1000 Water 2.59 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 22 3.89e+004 0 Persistence Time: 9.42e+003 hr
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