- 5 of 5 defined stereocentres
Methyl [7-(beta-D-galactopyranosyloxy)-2-oxo-2H-chromen-4-yl]acetate
COC(=O)Cc1cc(=O)oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI=1S/C18H20O10/c1-25-13(20)4-8-5-14(21)27-11-6-9(2-3-10(8)11)26-18-17(24)16(23)15(22)12(7-19)28-18/h2-3,5-6,12,15-19,22-24H,4,7H2,1H3/t12-,15+,16+,17-,18-/m1/s1
KECAQLCDHILXFI-COWMOVNHSA-N
CSID:2299729, http://www.chemspider.com/Chemical-Structure.2299729.html (accessed 00:32, Apr 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) = -2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.40 (Adapted Stein & Brown method) Melting Pt (deg C): 261.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-017 (Modified Grain method) Subcooled liquid VP: 6.16E-015 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): 2.665e+005 log Kow used: -2.24 (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 Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.131E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.24 (KowWin est) Log Kaw used: -16.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8474 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2262 (weeks ) Biowin4 (Primary Survey Model) : 4.2321 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0542 Biowin6 (MITI Non-Linear Model): 0.5308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0719 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): 8.21E-013 Pa (6.16E-015 mm Hg) Log Koa (Koawin est ): 13.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+006 Octanol/air (Koa) model: 22.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.2594 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.478 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs 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: -2.24 (estimated) Volatilization from Water: Henry LC: 1.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.569E+014 hours (3.154E+013 days) Half-Life from Model Lake : 8.257E+015 hours (3.44E+014 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 0.00845 0.66 1000 Water 39.8 360 1000 Soil 60.1 720 1000 Sediment 0.0728 3.24e+003 0 Persistence Time: 546 hr
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