- 8 of 8 defined stereocentres
(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-Acetoxy-6,9-dihydroxy-5a,9-dimethyl-3-methylene-2-oxododecahydronaphtho[1,2-b]furan-4-yl 2-methylpropanoate
CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C
InChI=1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1
UABMYELNJDXARW-SYUVKRIKSA-N
CSID:9113718, http://www.chemspider.com/Chemical-Structure.9113718.html (accessed 07:40, Sep 25, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.73 (Adapted Stein & Brown method) Melting Pt (deg C): 198.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-012 (Modified Grain method) Subcooled liquid VP: 8.21E-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): 862.3 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 670.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.641E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -12.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8655 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4484 (weeks-months) Biowin4 (Primary Survey Model) : 3.7650 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8965 Biowin6 (MITI Non-Linear Model): 0.3935 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1019 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): 1.09E-008 Pa (8.21E-011 mm Hg) Log Koa (Koawin est ): 13.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 7.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.2720 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.880 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 109.5 Log Koc: 2.039 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: 0.57 (estimated) Volatilization from Water: Henry LC: 2.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.206E+011 hours (1.753E+010 days) Half-Life from Model Lake : 4.589E+012 hours (1.912E+011 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 0.000542 3.25 1000 Water 44.1 900 1000 Soil 55.8 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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