Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (2R,3S)-2-ethyl-3-(4-isopropoxyphenyl)-2-oxiranecarboxylate
O=C(OCC)[C@@]2(O[C@H]2c1ccc(OC(C)C)cc1)CC
InChI=1S/C16H22O4/c1-5-16(15(17)18-6-2)14(20-16)12-7-9-13(10-8-12)19-11(3)4/h7-11,14H,5-6H2,1-4H3/t14-,16+/m0/s1
CPULGGJHRZOUPJ-GOEBONIOSA-N
CSID:5429103, http://www.chemspider.com/Chemical-Structure.5429103.html (accessed 21:33, Apr 25, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.87 (Adapted Stein & Brown method) Melting Pt (deg C): 106.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-005 (Modified Grain method) Subcooled liquid VP: 0.000217 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): 2.439 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.151E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -5.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3898 Biowin2 (Non-Linear Model) : 0.5576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4454 (weeks-months) Biowin4 (Primary Survey Model) : 3.5890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5650 Biowin6 (MITI Non-Linear Model): 0.5326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1863 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): 0.0289 Pa (0.000217 mm Hg) Log Koa (Koawin est ): 10.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000104 Octanol/air (Koa) model: 0.00454 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00373 Mackay model : 0.00823 Octanol/air (Koa) model: 0.266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9723 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.919 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 298.1 Log Koc: 2.474 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Total Ka (acid-catalyzed) at 25 deg C : 1.260E-002 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.954E-003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 17.430 years [cis-isomer] Ka Half-Life at pH 7: 74.352 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.751 (BCF = 563.1) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 3.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.448E+004 hours (1020 days) Half-Life from Model Lake : 2.672E+005 hours (1.113E+004 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.12 5.84 1000 Water 13 900 1000 Soil 77.6 1.8e+003 1000 Sediment 9.29 8.1e+003 0 Persistence Time: 1.44e+003 hr
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