Try beta.chemspider
- 5 of 6 defined stereocentres
6-Hydroxy-4,5-dimethyl-3-methylene-1-oxo-3,4-dihydro-1H-isochromen-8-yl alpha-L-glucopyranoside
O=C3O/C(=C)C(c2c3c(O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO)cc(O)c2C)C
InChI=1S/C18H22O9/c1-6-8(3)25-17(24)13-10(4-9(20)7(2)12(6)13)26-18-16(23)15(22)14(21)11(5-19)27-18/h4,6,11,14-16,18-23H,3,5H2,1-2H3/t6?,11-,14-,15+,16-,18+/m0/s1
XBDHZSMORLGXLF-VTZFFHIBSA-N
CSID:9915309, http://www.chemspider.com/Chemical-Structure.9915309.html (accessed 23:43, Apr 23, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.69 (Adapted Stein & Brown method) Melting Pt (deg C): 264.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.98E-018 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 8975 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7363e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.034E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -18.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3843 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9742 (weeks ) Biowin4 (Primary Survey Model) : 4.0128 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9882 Biowin6 (MITI Non-Linear Model): 0.5504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9885 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): 5.01E-013 Pa (3.76E-015 mm Hg) Log Koa (Koawin est ): 19.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E+006 Octanol/air (Koa) model: 2.54E+006 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 = 315.8191 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.385 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 12.7 Log Koc: 1.104 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: 0.26 (estimated) Volatilization from Water: Henry LC: 4.31E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.656E+017 hours (1.107E+016 days) Half-Life from Model Lake : 2.898E+018 hours (1.207E+017 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 4.33e-005 0.786 1000 Water 38.1 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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