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- Double-bond stereo
- 1 of 1 defined stereocentres
Methyl {4-[(2E,6E,8S)-8-acetoxy-3,7,11-trimethyl-9-oxo-2,6,10-dodecatrien-1-yl]-2,5-dihydroxyphenyl}acetate
Oc1cc(C\C=C(/C)CC\C=C(/C)[C@H](OC(C)=O)C(=O)/C=C(\C)C)c(O)cc1CC(=O)OC
InChI=1S/C26H34O7/c1-16(2)12-24(30)26(33-19(5)27)18(4)9-7-8-17(3)10-11-20-13-23(29)21(14-22(20)28)15-25(31)32-6/h9-10,12-14,26,28-29H,7-8,11,15H2,1-6H3/b17-10+,18-9+/t26-/m0/s1
OWAROFOLZBXPNQ-LIHGZGFXSA-N
CSID:10475471, http://www.chemspider.com/Chemical-Structure.10475471.html (accessed 11:16, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.71 (Adapted Stein & Brown method) Melting Pt (deg C): 222.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-013 (Modified Grain method) Subcooled liquid VP: 3.64E-011 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): 0.02199 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4886 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.683E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -14.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2254 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4068 (weeks-months) Biowin4 (Primary Survey Model) : 3.5642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2558 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2970 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): 4.85E-009 Pa (3.64E-011 mm Hg) Log Koa (Koawin est ): 21.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 618 Octanol/air (Koa) model: 3.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.7406 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.237 Min Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.254E+004 Log Koc: 4.966 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.053E-001 L/mol-sec Kb Half-Life at pH 8: 26.275 days Kb Half-Life at pH 7: 262.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.130 (BCF = 1.349e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 3.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.655E+013 hours (1.523E+012 days) Half-Life from Model Lake : 3.988E+014 hours (1.661E+013 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 4.59e-006 0.216 1000 Water 2.57 900 1000 Soil 45.1 1.8e+003 1000 Sediment 52.3 8.1e+003 0 Persistence Time: 3.64e+003 hr
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