Try beta.chemspider
- 9 of 9 defined stereocentres
2-Oxo-2H-chromen-7-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
O=C/4Oc3c(ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c3)\C=C\4
InChI=1S/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2/t10-,12-,14+,15-,16+,17-,18-,19+,20-/m1/s1
FCJIWTZAADYCGI-LUFRPPBASA-N
CSID:8248285, http://www.chemspider.com/Chemical-Structure.8248285.html (accessed 05:33, May 21, 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) = -2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.95 (Adapted Stein & Brown method) Melting Pt (deg C): 306.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-021 (Modified Grain method) Subcooled liquid VP: 3.14E-018 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): 4.429e+005 log Kow used: -2.94 (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: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.79E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.051E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.94 (KowWin est) Log Kaw used: -20.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2674 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2559 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8829 Biowin6 (MITI Non-Linear Model): 0.0491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6689 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): 4.19E-016 Pa (3.14E-018 mm Hg) Log Koa (Koawin est ): 17.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+009 Octanol/air (Koa) model: 8.85E+004 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 = 346.2047 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.244 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 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: -2.94 (estimated) Volatilization from Water: Henry LC: 7.79E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+019 hours (6.69E+017 days) Half-Life from Model Lake : 1.752E+020 hours (7.298E+018 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 0.0018 0.655 1000 Water 34.6 208 1000 Soil 65.4 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 384 hr
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