Try beta.chemspider
- 8 of 8 defined stereocentres
2-[(5R,6S,7aS)-3,6-Dimethyl-2-oxo-6-vinyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-5-yl]-2-propen-1-yl beta-D-glucopyranoside
CC1=C2C[C@H]([C@](C[C@@H]2OC1=O)(C)C=C)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C21H30O8/c1-5-21(4)7-14-12(11(3)19(26)28-14)6-13(21)10(2)9-27-20-18(25)17(24)16(23)15(8-22)29-20/h5,13-18,20,22-25H,1-2,6-9H2,3-4H3/t13-,14-,15+,16+,17-,18+,20+,21+/m0/s1
JQVQMIABESRMFA-YYDGTUDOSA-N
CSID:9771456, http://www.chemspider.com/Chemical-Structure.9771456.html (accessed 18:38, Apr 25, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.28 (Adapted Stein & Brown method) Melting Pt (deg C): 253.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-017 (Modified Grain method) Subcooled liquid VP: 2.17E-014 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): 630 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7619e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.975E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -14.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4826 Biowin2 (Non-Linear Model) : 0.0546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8427 (weeks ) Biowin4 (Primary Survey Model) : 3.8294 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8070 Biowin6 (MITI Non-Linear Model): 0.1121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2516 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): 2.89E-012 Pa (2.17E-014 mm Hg) Log Koa (Koawin est ): 15.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+006 Octanol/air (Koa) model: 348 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 = 192.1768 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.434372 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.382 Min 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: 0.73 (estimated) Volatilization from Water: Henry LC: 9.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.281E+013 hours (5.337E+011 days) Half-Life from Model Lake : 1.397E+014 hours (5.823E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0377 0.393 1000 Water 42.5 360 1000 Soil 57.4 720 1000 Sediment 0.0817 3.24e+003 0 Persistence Time: 406 hr
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