- 5 of 5 defined stereocentres
(3aR,4R,5aS,6S,9aR)-4-Hydroxy-9a-(3-hydroxy-1-propen-2-yl)-6-isopropyl-3a,5a-dimethyl-3,3a,4,5,5a,6,7,9a-octahydroazuleno[5,6-b]furan-2,8-dione
CC(C)[C@@H]1CC(=O)C2=C[C@]3([C@](CC(=O)O3)([C@@H](C[C@@]12C)O)C)C(=C)CO
InChI=1S/C20H28O5/c1-11(2)13-6-15(22)14-7-20(12(3)10-21)19(5,9-17(24)25-20)16(23)8-18(13,14)4/h7,11,13,16,21,23H,3,6,8-10H2,1-2,4-5H3/t13-,16+,18-,19+,20+/m0/s1
LAUXGJSHPLNZHD-LVQIXTDASA-N
CSID:8173478, http://www.chemspider.com/Chemical-Structure.8173478.html (accessed 10:44, Dec 1, 2023)
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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.80 (Adapted Stein & Brown method) Melting Pt (deg C): 209.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-012 (Modified Grain method) Subcooled liquid VP: 9.45E-011 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): 291.4 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.621E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -10.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5283 Biowin2 (Non-Linear Model) : 0.2233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2305 (months ) Biowin4 (Primary Survey Model) : 3.3503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7652 Biowin6 (MITI Non-Linear Model): 0.4738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0810 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): 1.26E-008 Pa (9.45E-011 mm Hg) Log Koa (Koawin est ): 12.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 238 Octanol/air (Koa) model: 0.484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0051 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.15 Log Koc: 1.151 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 = 0.506 (BCF = 3.203) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 4.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.371E+009 hours (9.878E+007 days) Half-Life from Model Lake : 2.586E+010 hours (1.078E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.0305 1.53 1000 Water 35.7 1.44e+003 1000 Soil 64.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.21e+003 hr
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