Try beta.chemspider
- 5 of 5 defined stereocentres
1,2,4,6-Tetra-O-acetyl-3-O-allyl-beta-D-glucopyranose
O=C(O[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC\C=C)[C@H]1OC(=O)C)COC(=O)C)C
InChI=1S/C17H24O10/c1-6-7-22-15-14(24-10(3)19)13(8-23-9(2)18)27-17(26-12(5)21)16(15)25-11(4)20/h6,13-17H,1,7-8H2,2-5H3/t13-,14-,15+,16-,17-/m1/s1
OIMJIPHVXXKVLL-NQNKBUKLSA-N
CSID:9307976, http://www.chemspider.com/Chemical-Structure.9307976.html (accessed 21:43, 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) = -0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.17 (Adapted Stein & Brown method) Melting Pt (deg C): 94.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-006 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 5415 log Kow used: -0.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70056 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 : 7.34E-017 atm-m3/mole Group Method: 3.38E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.246E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.21 (KowWin est) Log Kaw used: -14.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5647 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8844 (weeks ) Biowin4 (Primary Survey Model) : 4.1838 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1159 Biowin6 (MITI Non-Linear Model): 0.7789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7194 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): 0.000829 Pa (6.22E-006 mm Hg) Log Koa (Koawin est ): 14.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00362 Octanol/air (Koa) model: 50.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.224 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.4929 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.252 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): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.7 Log Koc: 2.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.851E+000 L/mol-sec Kb Half-Life at pH 8: 4.333 days Kb Half-Life at pH 7: 43.333 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.21 (estimated) Volatilization from Water: Henry LC: 7.34E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+013 hours (6.55E+011 days) Half-Life from Model Lake : 1.715E+014 hours (7.145E+012 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 1.96e-009 2.26 1000 Water 38.7 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight