Try beta.chemspider
- 9 of 9 defined stereocentres
(3aS,5R,6R,6aS,7aR,7bS,8aR,8bS,8cS)-6-Hydroxy-6,8a-dimethyl-3-methylene-2-oxodecahydro-4H-bisoxireno[2,3:1,8a]azuleno[4,5-b]furan-5-yl acetate
O=C/1O[C@H]5[C@H](C\1=C)C[C@@H](OC(=O)C)[C@@](O)([C@@]24O[C@@H]2[C@@H]3O[C@]3(C)[C@@H]45)C
InChI=1S/C17H20O7/c1-6-8-5-9(21-7(2)18)16(4,20)17-11(10(8)22-14(6)19)15(3)12(23-15)13(17)24-17/h8-13,20H,1,5H2,2-4H3/t8-,9+,10-,11-,12-,13+,15+,16+,17-/m0/s1
WDDXTILZUUVECD-BJVHOVFPSA-N
CSID:9806150, http://www.chemspider.com/Chemical-Structure.9806150.html (accessed 19:24, Jun 8, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.61 (Adapted Stein & Brown method) Melting Pt (deg C): 181.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-010 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 1.219e+005 log Kow used: -0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10880 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.594E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -14.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3107 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0826 (months ) Biowin4 (Primary Survey Model) : 3.3406 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7128 Biowin6 (MITI Non-Linear Model): 0.1501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6065 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): 2.51E-006 Pa (1.88E-008 mm Hg) Log Koa (Koawin est ): 13.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.9820 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.140 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): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.82 (estimated) Volatilization from Water: Henry LC: 8.79E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+013 hours (5.09E+011 days) Half-Life from Model Lake : 1.333E+014 hours (5.553E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.03e-008 3.64 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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