Try beta.chemspider
- 4 of 4 defined stereocentres
4-Methyl-2-oxo-2H-chromen-7-yl 5-thio-beta-D-xylopyranoside
Cc1cc(=O)oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O
InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
JRHNIQQUVJOPQC-AQNFWKISSA-N
CSID:187565, http://www.chemspider.com/Chemical-Structure.187565.html (accessed 23:18, Jun 15, 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) = -1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.58 (Adapted Stein & Brown method) Melting Pt (deg C): 222.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-014 (Modified Grain method) Subcooled liquid VP: 4.04E-012 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): 1.542e+005 log Kow used: -1.45 (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 Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.691E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.45 (KowWin est) Log Kaw used: -12.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8961 Biowin2 (Non-Linear Model) : 0.9173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0938 (weeks ) Biowin4 (Primary Survey Model) : 3.9873 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6705 Biowin6 (MITI Non-Linear Model): 0.1632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8131 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): 5.39E-010 Pa (4.04E-012 mm Hg) Log Koa (Koawin est ): 10.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E+003 Octanol/air (Koa) model: 0.0111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.47 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 395.2865 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.482 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: -1.45 (estimated) Volatilization from Water: Henry LC: 1.92E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.492E+010 hours (2.288E+009 days) Half-Life from Model Lake : 5.991E+011 hours (2.496E+010 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 0.047 0.532 1000 Water 44.4 360 1000 Soil 55.5 720 1000 Sediment 0.0812 3.24e+003 0 Persistence Time: 408 hr
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