Try beta.chemspider
- 10 of 10 defined stereocentres
(3aR,4S,4aR,7aR,7bR,8aS,9S,12aS,12bS,12cS)-4-Hydroxy-11-methoxy-4,7b,9,12a-tetramethyl-3a,4a,7a,7b,8,8a,9,12a,12b,12c-decahydro[1,3]benzodioxolo[6,5,4-de]benzo[g]chromene-6,12(4H,5H)-dione
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@H]5[C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)OCO5)C)C)OC
InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13-,14-,16+,17-,19-,20+,21-,22+/m1/s1
DUAQCTANPNATFA-KOEFXMDHSA-N
CSID:158495, http://www.chemspider.com/Chemical-Structure.158495.html (accessed 10:21, May 14, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.61 (Adapted Stein & Brown method) Melting Pt (deg C): 219.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-013 (Modified Grain method) Subcooled liquid VP: 6.21E-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): 1.137e+004 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.418E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -13.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8588 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7563 (months ) Biowin4 (Primary Survey Model) : 2.9785 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3261 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7137 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): 8.28E-009 Pa (6.21E-011 mm Hg) Log Koa (Koawin est ): 13.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 362 Octanol/air (Koa) model: 5.66 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 = 195.9680 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 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: -0.12 (estimated) Volatilization from Water: Henry LC: 8.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+012 hours (6.117E+010 days) Half-Life from Model Lake : 1.602E+013 hours (6.674E+011 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 0.000192 1.03 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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