Try beta.chemspider
Methyl 2,3,4-tri-O-acetyl-6-chloro-6-deoxyhexopyranoside
CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC)CCl
InChI=1S/C13H19ClO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3
WOHUZHBCKXUUQX-UHFFFAOYSA-N
CSID:266556, http://www.chemspider.com/Chemical-Structure.266556.html (accessed 05:49, Jun 1, 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) = 0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.52 (Adapted Stein & Brown method) Melting Pt (deg C): 40.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-005 (Modified Grain method) Subcooled liquid VP: 5.95E-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): 5231 log Kow used: 0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-014 atm-m3/mole Group Method: 1.41E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.638E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.17 (KowWin est) Log Kaw used: -11.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3027 Biowin2 (Non-Linear Model) : 0.8488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6807 (weeks-months) Biowin4 (Primary Survey Model) : 3.9258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8529 Biowin6 (MITI Non-Linear Model): 0.2873 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7274 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): 0.00793 Pa (5.95E-005 mm Hg) Log Koa (Koawin est ): 11.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000378 Octanol/air (Koa) model: 0.214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0135 Mackay model : 0.0294 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2767 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0214 (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 : 2.725E-001 L/mol-sec Kb Half-Life at pH 8: 29.442 days Kb Half-Life at pH 7: 294.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.17 (estimated) Volatilization from Water: Henry LC: 4.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.597E+010 hours (1.082E+009 days) Half-Life from Model Lake : 2.833E+011 hours (1.18E+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 5.83e-007 7.28 1000 Water 45.5 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight