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- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl {(3S,4S,6R)-4,6-diethyl-6-[(1E)-3-oxo-1-penten-1-yl]-1,2-dioxan-3-yl}acetate
CC[C@H]1C[C@](OO[C@H]1CC(=O)OC)(CC)/C=C/C(=O)CC
InChI=1S/C16H26O5/c1-5-12-11-16(7-3,9-8-13(17)6-2)21-20-14(12)10-15(18)19-4/h8-9,12,14H,5-7,10-11H2,1-4H3/b9-8+/t12-,14-,16-/m0/s1
ZYWPVHSWBXZTRP-AKHNQNMBSA-N
CSID:9165371, http://www.chemspider.com/Chemical-Structure.9165371.html (accessed 15:09, Apr 23, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.21 (Adapted Stein & Brown method) Melting Pt (deg C): 118.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-006 (Modified Grain method) Subcooled liquid VP: 6.76E-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): 6.984 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.497E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -6.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6026 Biowin2 (Non-Linear Model) : 0.6626 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4454 (weeks-months) Biowin4 (Primary Survey Model) : 3.4705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6098 Biowin6 (MITI Non-Linear Model): 0.3591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1207 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): 0.00901 Pa (6.76E-005 mm Hg) Log Koa (Koawin est ): 10.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000333 Octanol/air (Koa) model: 0.00316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0119 Mackay model : 0.0259 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.1550 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.9950 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.032 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.834 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2411 Log Koc: 3.382 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 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.234 (BCF = 171.5) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.222E+004 hours (3426 days) Half-Life from Model Lake : 8.971E+005 hours (3.738E+004 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0584 4.01 1000 Water 13.4 900 1000 Soil 84.6 1.8e+003 1000 Sediment 2.02 8.1e+003 0 Persistence Time: 1.49e+003 hr
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