Try beta.chemspider
- 5 of 6 defined stereocentres
7-(beta-D-Glucopyranosyloxy)-8-hydroxy-3-oxo-6-phenyl-1H,3H-benzo[de]isochromene-1-carboxylic acid
c1ccc(cc1)c2ccc3c4c2c(c(cc4C(OC3=O)C(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI=1S/C25H22O11/c26-9-15-18(28)19(29)20(30)25(34-15)36-22-14(27)8-13-16-12(24(33)35-21(13)23(31)32)7-6-11(17(16)22)10-4-2-1-3-5-10/h1-8,15,18-21,25-30H,9H2,(H,31,32)/t15-,18-,19+,20-,21?,25+/m1/s1
KUYMUCQWUSNZOX-SUKHPEAHSA-N
CSID:10001830, http://www.chemspider.com/Chemical-Structure.10001830.html (accessed 14:33, 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) = -1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 797.31 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-025 (Modified Grain method) Subcooled liquid VP: 1.16E-021 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): 1.339e+004 log Kow used: -1.02 (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-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.112E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.02 (KowWin est) Log Kaw used: -20.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9841 Biowin2 (Non-Linear Model) : 0.7654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4070 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3758 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7465 Biowin6 (MITI Non-Linear Model): 0.0416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1272 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): 1.55E-019 Pa (1.16E-021 mm Hg) Log Koa (Koawin est ): 19.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+013 Octanol/air (Koa) model: 1.63E+007 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 = 421.4930 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.271 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.884979 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.208 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: -1.02 (estimated) Volatilization from Water: Henry LC: 3.52E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.713E+019 hours (1.547E+018 days) Half-Life from Model Lake : 4.051E+020 hours (1.688E+019 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 0.0153 0.076 1000 Water 43.3 208 1000 Soil 56.6 416 1000 Sediment 0.075 1.87e+003 0 Persistence Time: 237 hr
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