Try beta.chemspider
- 3 of 4 defined stereocentres
1,2,3-Tri-O-acetyl-4-O-allyl-D-xylopyranose
CC(=O)O[C@H]1[C@@H](COC([C@@H]1OC(=O)C)OC(=O)C)OCC=C
InChI=1S/C14H20O8/c1-5-6-18-11-7-19-14(22-10(4)17)13(21-9(3)16)12(11)20-8(2)15/h5,11-14H,1,6-7H2,2-4H3/t11-,12+,13-,14?/m1/s1
IWTRNBRXGUIOPT-RBKKPWLPSA-N
CSID:170947, http://www.chemspider.com/Chemical-Structure.170947.html (accessed 19:10, Apr 23, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.55 (Adapted Stein & Brown method) Melting Pt (deg C): 25.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000149 (Modified Grain method) Subcooled liquid VP: 0.000151 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): 1.36e+004 log Kow used: -0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.724e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-014 atm-m3/mole Group Method: 3.88E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.560E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -12.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4248 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9035 (weeks ) Biowin4 (Primary Survey Model) : 4.0588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9440 Biowin6 (MITI Non-Linear Model): 0.6922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4416 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): 0.0201 Pa (0.000151 mm Hg) Log Koa (Koawin est ): 11.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000149 Octanol/air (Koa) model: 0.179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00535 Mackay model : 0.0118 Octanol/air (Koa) model: 0.935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7167 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00857 (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 : 1.588E+000 L/mol-sec Kb Half-Life at pH 8: 5.052 days Kb Half-Life at pH 7: 50.516 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.16 (estimated) Volatilization from Water: Henry LC: 2.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.488E+010 hours (1.87E+009 days) Half-Life from Model Lake : 4.896E+011 hours (2.04E+010 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 5.48e-007 2.54 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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