- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,4R,5Z,8R,9R)-8-Hydroxy-6,10,10-trimethyl-2-methylene-3,7-dioxobicyclo[7.2.0]undec-5-en-4-yl acetate
C/C/1=C/[C@H](C(=O)C(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C)OC(=O)C
InChI=1S/C17H22O5/c1-8-6-12(22-10(3)18)15(20)9(2)11-7-17(4,5)13(11)16(21)14(8)19/h6,11-13,16,21H,2,7H2,1,3-5H3/b8-6-/t11-,12-,13+,16-/m1/s1
BBRNVDBLOTVLMB-NLHXVICVSA-N
CSID:4948030, http://www.chemspider.com/Chemical-Structure.4948030.html (accessed 08:24, Apr 19, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.64 (Adapted Stein & Brown method) Melting Pt (deg C): 166.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-009 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 284.4 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0812 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.084E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -8.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7643 Biowin2 (Non-Linear Model) : 0.7732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5653 (weeks-months) Biowin4 (Primary Survey Model) : 3.5663 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6984 Biowin6 (MITI Non-Linear Model): 0.2849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4784 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): 5.68E-006 Pa (4.26E-008 mm Hg) Log Koa (Koawin est ): 10.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.528 Octanol/air (Koa) model: 0.0236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.1370 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.929 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.964 (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 : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.201 (BCF = 15.87) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 7.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+007 hours (5.678E+005 days) Half-Life from Model Lake : 1.487E+008 hours (6.194E+006 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.0123 1.18 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 1.42e+003 hr
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