Try beta.chemspider
- 7 of 7 defined stereocentres
(3S,3aS,4R,4aS,7aS,8R,9aR)-4-Hydroxy-3,4a,8-trimethyl-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione
C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@H]([C@@]3([C@@H]1C=CC3=O)C)O
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9-,10-,12-,13-,15-/m1/s1
ICKWITMQEROMDG-MCPUFDOLSA-N
CSID:2297776, http://www.chemspider.com/Chemical-Structure.2297776.html (accessed 08:09, Jun 5, 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) = 0.19 Log Kow (Exper. database match) = 0.53 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.87 (Adapted Stein & Brown method) Melting Pt (deg C): 147.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-009 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 2.245e+004 log Kow used: 0.53 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.59 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 : 2.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.474E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.53 (exp database) Log Kaw used: -9.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7775 Biowin2 (Non-Linear Model) : 0.9069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6806 (weeks-months) Biowin4 (Primary Survey Model) : 3.6491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7240 Biowin6 (MITI Non-Linear Model): 0.3000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1455 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): 1.27E-005 Pa (9.49E-008 mm Hg) Log Koa (Koawin est ): 10.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.237 Octanol/air (Koa) model: 0.0069 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.895 Mackay model : 0.95 Octanol/air (Koa) model: 0.356 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.4300 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.278 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): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.34 Log Koc: 1.263 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 = 0.500 (BCF = 3.162) log Kow used: 0.53 (expkow database) Volatilization from Water: Henry LC: 2.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.227E+008 hours (1.344E+007 days) Half-Life from Model Lake : 3.52E+009 hours (1.467E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000448 2.31 1000 Water 44.3 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1e+003 hr
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