Try beta.chemspider
- 5 of 6 defined stereocentres
6'-Hydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl beta-D-glucopyranoside
c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI=1S/C26H22O10/c27-11-20-21(29)22(30)23(31)25(35-20)33-13-6-8-17-19(10-13)34-18-9-12(28)5-7-16(18)26(17)15-4-2-1-3-14(15)24(32)36-26/h1-10,20-23,25,27-31H,11H2/t20-,21-,22+,23-,25-,26?/m1/s1
NIPYQLPZPLBOLF-DRORJZQPSA-N
CSID:10001765, http://www.chemspider.com/Chemical-Structure.10001765.html (accessed 13:01, 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) = -0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.81 (Adapted Stein & Brown method) Melting Pt (deg C): 325.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-023 (Modified Grain method) Subcooled liquid VP: 1.07E-019 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): 3028 log Kow used: -0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1626e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.282E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.01 (KowWin est) Log Kaw used: -20.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.2917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6554 (weeks-months) Biowin4 (Primary Survey Model) : 3.8250 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7472 Biowin6 (MITI Non-Linear Model): 0.0703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2837 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): 1.43E-017 Pa (1.07E-019 mm Hg) Log Koa (Koawin est ): 20.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+011 Octanol/air (Koa) model: 2E+008 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 = 520.1083 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.807 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.925000 E-17 cm3/molecule-sec Half-Life = 0.233 Days (at 7E11 mol/cm3) Half-Life = 5.585 Hrs 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 : 126.2 Log Koc: 2.101 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: -0.01 (estimated) Volatilization from Water: Henry LC: 2.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.443E+019 hours (1.851E+018 days) Half-Life from Model Lake : 4.847E+020 hours (2.02E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00719 0.453 1000 Water 47.2 900 1000 Soil 52.7 1.8e+003 1000 Sediment 0.0915 8.1e+003 0 Persistence Time: 870 hr
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