Try beta.chemspider
- 5 of 5 defined stereocentres
2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-allopyranosiduronic acid
O=C\3c4c(O)cc(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)cc4O/C(c2ccc(O)c(O)c2)=C/3
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17+,18-,19+,21-/m1/s1
VSUOKLTVXQRUSG-KYHREEPGSA-N
CSID:5291642, http://www.chemspider.com/Chemical-Structure.5291642.html (accessed 05:58, Jun 6, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.42 (Adapted Stein & Brown method) Melting Pt (deg C): 325.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-023 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 4245 log Kow used: 0.52 (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: Phenols-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.833E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -30.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3470 Biowin2 (Non-Linear Model) : 0.9777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0437 (weeks ) Biowin4 (Primary Survey Model) : 4.1959 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8130 Biowin6 (MITI Non-Linear Model): 0.1351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0168 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): 1.36E-017 Pa (1.02E-019 mm Hg) Log Koa (Koawin est ): 30.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+011 Octanol/air (Koa) model: 1.67E+018 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 = 282.2431 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.285 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 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: 0.52 (estimated) Volatilization from Water: Henry LC: 1.19E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+029 hours (4.408E+027 days) Half-Life from Model Lake : 1.154E+030 hours (4.809E+028 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.44e-012 0.675 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0704 3.24e+003 0 Persistence Time: 590 hr
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