- Double-bond stereo
- 5 of 5 defined stereocentres
(3aS,4S,6E,8S,10E,12S,14E,15aS)-6,10,14-Trimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-4,8,12-triyl triacetate
C/C/1=C\[C@H](C/C(=C/[C@H]2[C@H]([C@H](C/C(=C/[C@H](C1)OC(=O)C)/C)OC(=O)C)C(=C)C(=O)O2)/C)OC(=O)C
InChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3/b14-9+,15-10+,16-13+/t21-,22+,23-,24-,25-/m0/s1
AEECRLMJHMQCTF-YQIRRFBKSA-N
CSID:8429794, http://www.chemspider.com/Chemical-Structure.8429794.html (accessed 07:23, Mar 29, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.95 (Adapted Stein & Brown method) Melting Pt (deg C): 197.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-011 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 0.08369 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.186E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2183 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7113 (weeks-months) Biowin4 (Primary Survey Model) : 4.0789 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8301 Biowin6 (MITI Non-Linear Model): 0.2558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5157 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): 3.73E-007 Pa (2.8E-009 mm Hg) Log Koa (Koawin est ): 13.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.3247 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.728 Min Ozone Reaction: OVERALL Ozone Rate Constant = 130.137497 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.681 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.709E+006 Log Koc: 6.433 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.992 (BCF = 981.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.28E+007 hours (1.783E+006 days) Half-Life from Model Lake : 4.669E+008 hours (1.945E+007 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00579 0.17 1000 Water 13.1 900 1000 Soil 68 1.8e+003 1000 Sediment 18.9 8.1e+003 0 Persistence Time: 1.33e+003 hr
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