- 12 of 12 defined stereocentres
(4aS,4bS,6aS,7S,9aS,9bR,11aS)-4a,6a,7-Trimethyl-2-oxohexadecahydroindeno[4,5-h]isochromen-7-yl beta-L-glucopyranoside
O=C5OC[C@@]4(C)[C@@H](CC[C@@H]3[C@@H]4CC[C@@]2([C@](O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO)(C)CC[C@H]23)C)C5
InChI=1S/C25H40O8/c1-23-12-31-18(27)10-13(23)4-5-14-15(23)6-8-24(2)16(14)7-9-25(24,3)33-22-21(30)20(29)19(28)17(11-26)32-22/h13-17,19-22,26,28-30H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,19-,20+,21-,22+,23-,24-,25-/m0/s1
PRZMBAQGUFJQTL-AIASNWGUSA-N
CSID:8109956, http://www.chemspider.com/Chemical-Structure.8109956.html (accessed 05:21, Mar 29, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.17 (Adapted Stein & Brown method) Melting Pt (deg C): 272.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-018 (Modified Grain method) Subcooled liquid VP: 1.03E-015 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): 282.9 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3164e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-016 atm-m3/mole Group Method: 1.12E-028 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.294E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -14.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0871 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2900 (weeks-months) Biowin4 (Primary Survey Model) : 3.4386 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8326 Biowin6 (MITI Non-Linear Model): 0.0877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7960 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): 1.37E-013 Pa (1.03E-015 mm Hg) Log Koa (Koawin est ): 14.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+007 Octanol/air (Koa) model: 235 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 = 87.3112 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.470 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 102 Log Koc: 2.009 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: 0.71 (estimated) Volatilization from Water: Henry LC: 1.31E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.675E+012 hours (4.031E+011 days) Half-Life from Model Lake : 1.055E+014 hours (4.398E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.172 2.94 1000 Water 48.9 900 1000 Soil 50.9 1.8e+003 1000 Sediment 0.0985 8.1e+003 0 Persistence Time: 674 hr
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