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- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl [(3S,4S,6R)-4,6-diethyl-6-{(1E)-2-[(2S,3S)-3-ethyl-2-oxiranyl]-1-buten-1-yl}-1,2-dioxan-3-yl]acetate
O=C(OC)C[C@@H]2OO[C@@](/C=C(/[C@@H]1O[C@H]1CC)CC)(C[C@@H]2CC)CC
InChI=1S/C19H32O5/c1-6-13-11-19(9-4,24-23-16(13)10-17(20)21-5)12-14(7-2)18-15(8-3)22-18/h12-13,15-16,18H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18-,19+/m0/s1
CFXNHQNIKKFEDQ-GDLYCSEHSA-N
CSID:9465753, http://www.chemspider.com/Chemical-Structure.9465753.html (accessed 14:57, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.53 (Adapted Stein & Brown method) Melting Pt (deg C): 130.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-006 (Modified Grain method) Subcooled liquid VP: 1.97E-005 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): 0.1201 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Peroxy Acids Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.416E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -5.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2283 Biowin2 (Non-Linear Model) : 0.0522 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3662 (weeks-months) Biowin4 (Primary Survey Model) : 3.4223 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4369 Biowin6 (MITI Non-Linear Model): 0.0709 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1128 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): 0.00263 Pa (1.97E-005 mm Hg) Log Koa (Koawin est ): 10.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0396 Mackay model : 0.0837 Octanol/air (Koa) model: 0.477 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1307 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.494E+004 Log Koc: 4.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec Kb Half-Life at pH 8: 97.114 days Kb Half-Life at pH 7: 2.659 years Total Ka (acid-catalyzed) at 25 deg C : 8.734E+005 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.047E+005 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 7.936 seconds [cis-isomer] Ka Half-Life at pH 7: 33.853 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.601 (BCF = 3988) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5272 hours (219.7 days) Half-Life from Model Lake : 5.766E+004 hours (2403 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.0345 1.51 1000 Water 6.5 900 1000 Soil 44.3 1.8e+003 1000 Sediment 49.2 8.1e+003 0 Persistence Time: 2e+003 hr
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