Try beta.chemspider
- 5 of 5 defined stereocentres
(3S,3aR,4S,9aS,9bR)-3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl propionate
CCC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@@H](C(=O)O3)C)C(=CC2=O)C)C
InChI=1S/C18H22O5/c1-5-13(20)22-12-7-9(3)14-11(19)6-8(2)15(14)17-16(12)10(4)18(21)23-17/h6,10,12,15-17H,5,7H2,1-4H3/t10-,12-,15-,16+,17+/m0/s1
FHEGMPILPGYTOO-OGUSLDPUSA-N
CSID:10049948, http://www.chemspider.com/Chemical-Structure.10049948.html (accessed 07:26, Apr 25, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.53 (Adapted Stein & Brown method) Melting Pt (deg C): 170.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 262.6 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7549 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 : 1.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.717E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -8.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9512 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7535 (weeks ) Biowin4 (Primary Survey Model) : 3.8241 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7094 Biowin6 (MITI Non-Linear Model): 0.3069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4993 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0001 Pa (7.53E-007 mm Hg) Log Koa (Koawin est ): 9.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0299 Octanol/air (Koa) model: 0.00206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.519 Mackay model : 0.705 Octanol/air (Koa) model: 0.142 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.9725 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 29.759 Min Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 334.7 Log Koc: 2.525 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 = 0.708 (BCF = 5.108) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.303E+006 hours (2.21E+005 days) Half-Life from Model Lake : 5.785E+007 hours (2.41E+006 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00782 0.428 1000 Water 26.2 360 1000 Soil 73.7 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 624 hr
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