Try beta.chemspider
3,5,6-Tri-O-acetyl-1,2-O-isopropylidenehexofuranose
CC(=O)OCC(C1C(C2C(O1)OC(O2)(C)C)OC(=O)C)OC(=O)C
InChI=1S/C15H22O9/c1-7(16)19-6-10(20-8(2)17)11-12(21-9(3)18)13-14(22-11)24-15(4,5)23-13/h10-14H,6H2,1-5H3
UUGROKDPQRRGSX-UHFFFAOYSA-N
CSID:471266, http://www.chemspider.com/Chemical-Structure.471266.html (accessed 17:23, May 21, 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.23 (Adapted Stein & Brown method) Melting Pt (deg C): 93.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 5.73E-005 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): 3761 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -13.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1208 Biowin2 (Non-Linear Model) : 0.1568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6163 (weeks-months) Biowin4 (Primary Survey Model) : 3.8523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8356 Biowin6 (MITI Non-Linear Model): 0.4632 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1343 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00764 Pa (5.73E-005 mm Hg) Log Koa (Koawin est ): 13.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000393 Octanol/air (Koa) model: 14.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0305 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9870 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0222 (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 : 4.449E-001 L/mol-sec Kb Half-Life at pH 8: 18.033 days Kb Half-Life at pH 7: 180.328 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.28 (estimated) Volatilization from Water: Henry LC: 8.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.352E+012 hours (5.633E+010 days) Half-Life from Model Lake : 1.475E+013 hours (6.145E+011 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 1.13e-008 7.78 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight