- 5 of 7 defined stereocentres
(6aR,6bS,9S,10aR,12aS)-5-Hydroxy-1,3-dimethoxy-6b,10,10,12a-tetramethyl-3,6,6a,6b,7,8,9,10,10a,11,12,12a-dodecahydro-1H-benzo[a]furo[3,4-h]xanthen-9-yl acetate
CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]3([C@@H]2CC4=C(C=C5C(OC(C5=C4O3)OC)OC)O)C)C
InChI=1S/C27H38O7/c1-14(28)32-20-9-10-26(4)18(25(20,2)3)8-11-27(5)19(26)13-15-17(29)12-16-21(22(15)34-27)24(31-7)33-23(16)30-6/h12,18-20,23-24,29H,8-11,13H2,1-7H3/t18-,19+,20-,23?,24?,26-,27-/m0/s1
QWMFMXXBQRMPTO-KAPPIMGASA-N
CSID:8066731, http://www.chemspider.com/Chemical-Structure.8066731.html (accessed 11:16, Apr 19, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.02 (Adapted Stein & Brown method) Melting Pt (deg C): 223.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.77E-012 (Modified Grain method) Subcooled liquid VP: 7.77E-010 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): 0.2791 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.291E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -13.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5957 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5516 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9507 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1628 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5775 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): 1.04E-007 Pa (7.77E-010 mm Hg) Log Koa (Koawin est ): 18.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29 Octanol/air (Koa) model: 4.5E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.8953 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2308 Log Koc: 3.363 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.043 (BCF = 1105) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 9.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+012 hours (5.502E+010 days) Half-Life from Model Lake : 1.44E+013 hours (6.002E+011 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 2.43e-006 1.07 1000 Water 3.13 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11.1 3.89e+004 0 Persistence Time: 9.15e+003 hr
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