- 5 of 5 defined stereocentres
(3aR,4aR,5R,7aS,9aS)-5-Hydroxy-5-methyl-3,8-bis(methylene)decahydroazuleno[6,5-b]furan-2(3H)-one
C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@H](CC2=C)OC(=O)C3=C)O
InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1
GTYUWNQOOLJZBM-XLFUENPSSA-N
CSID:153715, http://www.chemspider.com/Chemical-Structure.153715.html (accessed 14:14, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.14 (Adapted Stein & Brown method) Melting Pt (deg C): 128.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-006 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): 2205 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.778E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -6.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6196 Biowin2 (Non-Linear Model) : 0.8628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5785 (weeks-months) Biowin4 (Primary Survey Model) : 3.5650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5386 Biowin6 (MITI Non-Linear Model): 0.2251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0222 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 8.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 5.71E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 0.00455 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.2072 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 182.4 Log Koc: 2.261 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 = 0.697 (BCF = 4.982) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 6.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+005 hours (5662 days) Half-Life from Model Lake : 1.482E+006 hours (6.177E+004 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0628 2.29 1000 Water 30.1 900 1000 Soil 69.7 1.8e+003 1000 Sediment 0.0953 8.1e+003 0 Persistence Time: 1e+003 hr
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