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- Double-bond stereo
- 2 of 3 defined stereocentres
Methyl (3E,7R,8R,9E,11E)-7-{[(2,2-dimethylpropanoyl)oxy]methyl}-8-(methoxymethoxy)-3,13,13-trimethyl-5,14-dioxo-3,9,11-cyclotetradecatriene-1-carboxylate
O=C1\C=C(/C)CC(C(=O)C(/C=C/C=C/[C@@H](OCOC)[C@@H](COC(=O)C(C)(C)C)C1)(C)C)C(=O)OC
InChI=1S/C27H40O8/c1-18-13-20(28)15-19(16-34-25(31)26(2,3)4)22(35-17-32-7)11-9-10-12-27(5,6)23(29)21(14-18)24(30)33-8/h9-13,19,21-22H,14-17H2,1-8H3/b11-9+,12-10+,18-13+/t19-,21?,22-/m1/s1
SNEZAQCRZXRLJE-TUCYKKLESA-N
CSID:9104343, http://www.chemspider.com/Chemical-Structure.9104343.html (accessed 13:01, Jul 3, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.24 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-011 (Modified Grain method) Subcooled liquid VP: 4.68E-009 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): 0.4974 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7623 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 : 1.86E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.698E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -13.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1875 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9044 (months ) Biowin4 (Primary Survey Model) : 3.2241 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5176 Biowin6 (MITI Non-Linear Model): 0.0352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8608 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): 6.24E-007 Pa (4.68E-009 mm Hg) Log Koa (Koawin est ): 16.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81 Octanol/air (Koa) model: 1.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.2738 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.703 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.49 Log Koc: 1.607 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.947E-002 L/mol-sec Kb Half-Life at pH 8: 162.173 days Kb Half-Life at pH 7: 4.440 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.190 (BCF = 155) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.86E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.986E+011 hours (2.911E+010 days) Half-Life from Model Lake : 7.622E+012 hours (3.176E+011 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 2.32e-006 0.68 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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