Try beta.chemspider
- 4 of 6 defined stereocentres
(1S,9aS,11R,11bR)-9-Hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-3,6-dioxo-1,6,6b,7,8,9,9a,10,11,11b-decahydro-3H-furo[4,3,2-de]indeno[4,5-h]isochromen-11-yl acetate
O=C(O[C@H]4C\3=C(\C(=O)c2occ1C(=O)O[C@@H]([C@]/3(c12)C)COC)C5CCC(O)[C@@]5(C)C4)C
InChI=1S/C23H26O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-15,25H,5-7,9H2,1-4H3/t12?,13-,14?,15-,22+,23+/m1/s1
XLJORQYAOTYVQS-VWTLOGAHSA-N
CSID:8043033, http://www.chemspider.com/Chemical-Structure.8043033.html (accessed 23:47, Jul 6, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.96 (Adapted Stein & Brown method) Melting Pt (deg C): 239.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-014 (Modified Grain method) Subcooled liquid VP: 3.27E-012 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): 394.2 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -14.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3413 Biowin2 (Non-Linear Model) : 0.2394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2329 (months ) Biowin4 (Primary Survey Model) : 3.4752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7028 Biowin6 (MITI Non-Linear Model): 0.1596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5950 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): 4.36E-010 Pa (3.27E-012 mm Hg) Log Koa (Koawin est ): 16.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+003 Octanol/air (Koa) model: 4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7115 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.497 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 57.35 Log Koc: 1.759 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 = -0.449 (BCF = 0.356) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 3.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.075E+013 hours (1.281E+012 days) Half-Life from Model Lake : 3.355E+014 hours (1.398E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00016 1.66 1000 Water 36.3 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
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