Try beta.chemspider
- 12 of 12 defined stereocentres
(3S,3aR,4aR,5R,6R,7aR,9aS)-6-Hydroxy-3,5,8-trimethyl-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-5-yl beta-D-glucopyranoside
C[C@H]1[C@H]2C[C@@H]3[C@@H](C[C@H]([C@]3(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=C[C@H]2OC1=O)C
InChI=1S/C21H32O9/c1-8-4-13-11(9(2)19(27)28-13)5-12-10(8)6-15(23)21(12,3)30-20-18(26)17(25)16(24)14(7-22)29-20/h4,9-18,20,22-26H,5-7H2,1-3H3/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18+,20-,21+/m0/s1
FRZGKDJOIPJTOV-MKAUMMRVSA-N
CSID:138600, http://www.chemspider.com/Chemical-Structure.138600.html (accessed 04:24, Jun 5, 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) = -1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.83 (Adapted Stein & Brown method) Melting Pt (deg C): 271.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-018 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 5.397e+004 log Kow used: -1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.121E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.67 (KowWin est) Log Kaw used: -15.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6327 Biowin2 (Non-Linear Model) : 0.1203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9629 (weeks ) Biowin4 (Primary Survey Model) : 3.9328 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8906 Biowin6 (MITI Non-Linear Model): 0.0674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7307 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.41E-013 Pa (1.06E-015 mm Hg) Log Koa (Koawin est ): 14.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+007 Octanol/air (Koa) model: 35.5 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 = 184.5605 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 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 : 17.1 Log Koc: 1.233 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: -1.67 (estimated) Volatilization from Water: Henry LC: 3.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.348E+014 hours (1.395E+013 days) Half-Life from Model Lake : 3.652E+015 hours (1.522E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0405 0.438 1000 Water 44.6 360 1000 Soil 55.2 720 1000 Sediment 0.0816 3.24e+003 0 Persistence Time: 403 hr
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