Try beta.chemspider
- 5 of 5 defined stereocentres
(2S,3R,4S)-2-[(2S,3S)-6-Ethyl-3,5-dimethyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]-4-methyl-5-oxo-3-heptanyl propionate
O=C(CC)[C@H]([C@H](OC(=O)CC)[C@H]([C@@H]1O\C(=C(/C(=O)[C@H]1C)C)CC)C)C
InChI=1S/C20H32O5/c1-8-15(21)11(4)19(25-17(22)10-3)14(7)20-13(6)18(23)12(5)16(9-2)24-20/h11,13-14,19-20H,8-10H2,1-7H3/t11-,13-,14-,19+,20-/m1/s1
UBXYYFKDNAPTAL-XIFJJAAWSA-N
CSID:9947243, http://www.chemspider.com/Chemical-Structure.9947243.html (accessed 01:59, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.07 (Adapted Stein & Brown method) Melting Pt (deg C): 148.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-007 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 14.25 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.169E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -8.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4202 Biowin2 (Non-Linear Model) : 0.0951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5068 (weeks-months) Biowin4 (Primary Survey Model) : 3.5140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2682 Biowin6 (MITI Non-Linear Model): 0.0585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9308 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): 0.000596 Pa (4.47E-006 mm Hg) Log Koa (Koawin est ): 11.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00503 Octanol/air (Koa) model: 0.131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.287 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.0250 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 58.76 Log Koc: 1.769 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.022E-003 L/mol-sec Kb Half-Life at pH 8: 7.268 years Kb Half-Life at pH 7: 72.676 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.665 (BCF = 46.28) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 5.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.039E+007 hours (8.497E+005 days) Half-Life from Model Lake : 2.225E+008 hours (9.27E+006 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.000489 0.462 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.34 8.1e+003 0 Persistence Time: 1.76e+003 hr
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