- 7 of 8 defined stereocentres
(3S,3aR,4S,4aR,7aR,8R,9aR)-3,4a,8-Trimethyl-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydroazuleno[6,5-b]furan-4-yl 2-methylbutanoate
CCC(C)C(=O)O[C@H]1[C@@H]2[C@@H](C(=O)O[C@@H]2C[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)C
InChI=1S/C20H28O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-14,16-17H,6,9H2,1-5H3/t10?,11-,12+,13+,14-,16-,17+,20+/m1/s1
VSRLMYQKLUPERI-JCQBEPMYSA-N
CSID:158619, http://www.chemspider.com/Chemical-Structure.158619.html (accessed 12:36, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.36 (Adapted Stein & Brown method) Melting Pt (deg C): 169.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-008 (Modified Grain method) Subcooled liquid VP: 5.71E-007 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): 38.16 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37392 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 : 4.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.223E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -7.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7529 Biowin2 (Non-Linear Model) : 0.9828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4750 (weeks-months) Biowin4 (Primary Survey Model) : 3.6273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6559 Biowin6 (MITI Non-Linear Model): 0.1877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1144 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): 7.61E-005 Pa (5.71E-007 mm Hg) Log Koa (Koawin est ): 10.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0394 Octanol/air (Koa) model: 0.00532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 0.299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.8313 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.513 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 966.2 Log Koc: 2.985 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 = 1.302 (BCF = 20.02) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 4.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.434E+006 hours (1.014E+005 days) Half-Life from Model Lake : 2.655E+007 hours (1.106E+006 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.00942 2.69 1000 Water 15.7 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.155 8.1e+003 0 Persistence Time: 1.6e+003 hr
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