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- Double-bond stereo
- 3 of 3 defined stereocentres
(2R,4R,6E)-4-(Methoxymethoxy)-5,8-dioxo-6-octen-2-yl (2E,5R)-5-hydroxy-2-hexenoate
O=C(O[C@@H](C[C@@H](OCOC)C(=O)\C=C\C=O)C)/C=C/C[C@H](O)C
InChI=1S/C16H24O7/c1-12(18)6-4-8-16(20)23-13(2)10-15(22-11-21-3)14(19)7-5-9-17/h4-5,7-9,12-13,15,18H,6,10-11H2,1-3H3/b7-5+,8-4+/t12-,13-,15-/m1/s1
CKZLODBPNSFFAU-FVLQZAEXSA-N
CSID:8767739, http://www.chemspider.com/Chemical-Structure.8767739.html (accessed 19:54, Apr 24, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.23 (Adapted Stein & Brown method) Melting Pt (deg C): 146.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-009 (Modified Grain method) Subcooled liquid VP: 6.16E-008 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): 4557 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2079e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.404E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -15.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5209 Biowin2 (Non-Linear Model) : 0.9681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7562 (weeks ) Biowin4 (Primary Survey Model) : 3.8873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7944 Biowin6 (MITI Non-Linear Model): 0.7351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5955 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.21E-006 Pa (6.16E-008 mm Hg) Log Koa (Koawin est ): 15.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.365 Octanol/air (Koa) model: 2.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3147 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.3003 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.391 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.582750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.165500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.967 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 23.598 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.581E-003 L/mol-sec Kb Half-Life at pH 8: 4.794 years Kb Half-Life at pH 7: 47.939 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 2.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.867E+013 hours (2.028E+012 days) Half-Life from Model Lake : 5.309E+014 hours (2.212E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 8.21e-009 2.77 1000 Water 35.3 360 1000 Soil 64.7 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 604 hr
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