- Double-bond stereo
- 9 of 9 defined stereocentres
(1R,3aS,4Z,8R,8aS,9S,12S,12aS,13R,13aS)-8,9,12,13a-Tetrahydroxy-1,5,8a,12-tetramethyl-2-oxo-1,2,3a,6,7,8,8a,9,10,11,12,12a,13,13a-tetradecahydrobenzo[4,5]cyclodeca[1,2-b]furan-13-yl acetate
C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@@H]([C@H]3[C@@](CC[C@@H]([C@@]3([C@@H](CC/C(=C2)/C)O)C)O)(C)O)OC(=O)C)O
InChI=1S/C22H34O8/c1-11-6-7-14(24)21(5)15(25)8-9-20(4,27)17(21)18(29-13(3)23)22(28)12(2)19(26)30-16(22)10-11/h10,12,14-18,24-25,27-28H,6-9H2,1-5H3/b11-10-/t12-,14+,15-,16-,17-,18+,20-,21-,22-/m0/s1
XKQLUUAHCWUFFQ-NEYCKECESA-N
CSID:10478309, http://www.chemspider.com/Chemical-Structure.10478309.html (accessed 09:10, Mar 28, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.09 (Adapted Stein & Brown method) Melting Pt (deg C): 248.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-016 (Modified Grain method) Subcooled liquid VP: 5.19E-014 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): 474.1 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -12.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6585 Biowin2 (Non-Linear Model) : 0.8982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2206 (months ) Biowin4 (Primary Survey Model) : 3.4889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8177 Biowin6 (MITI Non-Linear Model): 0.1987 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2721 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): 6.92E-012 Pa (5.19E-014 mm Hg) Log Koa (Koawin est ): 13.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+005 Octanol/air (Koa) model: 4.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.0479 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.844 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 191.3 Log Koc: 2.282 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: 0.76 (estimated) Volatilization from Water: Henry LC: 8.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.473E+011 hours (6.137E+009 days) Half-Life from Model Lake : 1.607E+012 hours (6.694E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0284 0.464 1000 Water 52.2 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 760 hr
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