- 5 of 5 defined stereocentres
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid
c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
DUBCCGAQYVUYEU-ZUGPOPFOSA-N
CSID:4438874, http://www.chemspider.com/Chemical-Structure.4438874.html (accessed 12:22, Mar 19, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 776.27 (Adapted Stein & Brown method) Melting Pt (deg C): 341.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-024 (Modified Grain method) Subcooled liquid VP: 6.5E-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): 6307 log Kow used: 0.20 (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 : 6.87E-035 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -32.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9759 Biowin2 (Non-Linear Model) : 0.2285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1141 (weeks ) Biowin4 (Primary Survey Model) : 4.1257 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6297 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7358 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): 8.67E-019 Pa (6.5E-021 mm Hg) Log Koa (Koawin est ): 32.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+012 Octanol/air (Koa) model: 1.38E+020 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 = 302.0181 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.499 Min Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min 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: 0.20 (estimated) Volatilization from Water: Henry LC: 6.87E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.864E+031 hours (7.767E+029 days) Half-Life from Model Lake : 2.033E+032 hours (8.473E+030 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 6.58e-013 0.324 1000 Water 38.2 360 1000 Soil 61.8 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight