- 5 of 5 defined stereocentres
3-(4-Hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-acetyl-beta-D-glucopyranoside
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc2ccc3c(c2)occ(c3=O)c4ccc(cc4)O)O)O)O
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9,18,20-23,25,27-29H,10H2,1H3/t18-,20-,21+,22-,23-/m1/s1
ZMOZJTDOTOZVRT-DODNOZFWSA-N
CSID:137518, http://www.chemspider.com/Chemical-Structure.137518.html (accessed 14:45, Mar 28, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.89 (Adapted Stein & Brown method) Melting Pt (deg C): 281.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-019 (Modified Grain method) Subcooled liquid VP: 2.17E-016 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): 599.5 log Kow used: 1.08 (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: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.200E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -22.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2602 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8141 (weeks ) Biowin4 (Primary Survey Model) : 3.7919 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5315 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2088 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): 2.89E-014 Pa (2.17E-016 mm Hg) Log Koa (Koawin est ): 23.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+008 Octanol/air (Koa) model: 5.27E+010 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 = 327.9168 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.485 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.325000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.348 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]: Total Kb for pH > 8 at 25 deg C : 2.632E-001 L/mol-sec Kb Half-Life at pH 8: 30.478 days Kb Half-Life at pH 7: 304.777 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.131 (BCF = 1.353) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 1.37E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.15E+020 hours (3.813E+019 days) Half-Life from Model Lake : 9.982E+021 hours (4.159E+020 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.52e-007 0.663 1000 Water 33.9 360 1000 Soil 66 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 615 hr
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