Try beta.chemspider
- 2 of 2 defined stereocentres
4-[(2R,3S)-3-Acetoxy-5-hydroxy-7-methoxy-4-oxo-3,4-dihydro-2H-chromen-2-yl]-1,2-phenylene diacetate
O=C(Oc1ccc(cc1OC(=O)C)[C@H]3Oc2cc(OC)cc(O)c2C(=O)[C@H]3OC(=O)C)C
InChI=1S/C22H20O10/c1-10(23)29-16-6-5-13(7-17(16)30-11(2)24)21-22(31-12(3)25)20(27)19-15(26)8-14(28-4)9-18(19)32-21/h5-9,21-22,26H,1-4H3/t21-,22-/m1/s1
MMCWWLJBVOQKNU-FGZHOGPDSA-N
CSID:9537698, http://www.chemspider.com/Chemical-Structure.9537698.html (accessed 04:15, Apr 26, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.45 (Adapted Stein & Brown method) Melting Pt (deg C): 232.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-012 (Modified Grain method) Subcooled liquid VP: 2.39E-010 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): 17.02 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 753.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.810E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -13.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4450 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5554 (weeks-months) Biowin4 (Primary Survey Model) : 4.0652 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0391 Biowin6 (MITI Non-Linear Model): 0.8598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6736 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.19E-008 Pa (2.39E-010 mm Hg) Log Koa (Koawin est ): 16.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.1 Octanol/air (Koa) model: 1.5E+004 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 = 250.1121 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3164 Log Koc: 3.500 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.406E+000 L/mol-sec Kb Half-Life at pH 8: 3.335 days Kb Half-Life at pH 7: 33.346 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.766 (BCF = 5.834) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 3.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.157E+012 hours (1.315E+011 days) Half-Life from Model Lake : 3.444E+013 hours (1.435E+012 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 1.71e-005 1.03 1000 Water 12.9 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.287 8.1e+003 0 Persistence Time: 1.78e+003 hr
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