- 6 of 6 defined stereocentres
(1S)-1-Ethoxy-2-propen-1-yl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside
O=C(OC[C@H]1O[C@@H](O[C@H](OCC)\C=C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)C
InChI=1S/C19H28O11/c1-7-15(24-8-2)30-19-18(28-13(6)23)17(27-12(5)22)16(26-11(4)21)14(29-19)9-25-10(3)20/h7,14-19H,1,8-9H2,2-6H3/t14-,15+,16-,17+,18-,19+/m1/s1
VVLWVXKRSQVOPO-QWFUGVESSA-N
CSID:8246985, http://www.chemspider.com/Chemical-Structure.8246985.html (accessed 10:18, Mar 29, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.43 (Adapted Stein & Brown method) Melting Pt (deg C): 127.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-006 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): 788 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6695.2 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 : 5.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.737E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -15.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1963 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7784 (weeks ) Biowin4 (Primary Survey Model) : 4.1105 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9360 Biowin6 (MITI Non-Linear Model): 0.4501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2167 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): 0.000168 Pa (1.26E-006 mm Hg) Log Koa (Koawin est ): 16.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0179 Octanol/air (Koa) model: 2.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.392 Mackay model : 0.588 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.3058 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.559 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): 0.49 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 50.14 Log Koc: 1.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 5.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.129E+014 hours (8.869E+012 days) Half-Life from Model Lake : 2.322E+015 hours (9.675E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.29e-010 2.75 1000 Water 37.6 360 1000 Soil 62.4 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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