Methyl 2,3,6-tri-O-methyl-4-O-(6-methyl-2,3,4-tri-O-methylhexopyranuronosyl)hexopyranoside
COCC1C(C(C(C(O1)OC)OC)OC)OC2C(C(C(C(O2)C(=O)OC)OC)OC)OC
InChI=1S/C20H36O12/c1-22-9-10-11(12(23-2)16(26-5)19(29-8)30-10)31-20-17(27-6)14(25-4)13(24-3)15(32-20)18(21)28-7/h10-17,19-20H,9H2,1-8H3
OOEFSWLSEAQAKB-UHFFFAOYSA-N
CSID:4926984, http://www.chemspider.com/Chemical-Structure.4926984.html (accessed 07:16, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.92 (Adapted Stein & Brown method) Melting Pt (deg C): 187.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-009 (Modified Grain method) Subcooled liquid VP: 1.57E-007 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): 5451 log Kow used: -0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.506E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -20.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.7749 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2174 (months ) Biowin4 (Primary Survey Model) : 3.3034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1461 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7807 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): 2.09E-005 Pa (1.57E-007 mm Hg) Log Koa (Koawin est ): 19.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.143 Octanol/air (Koa) model: 1.78E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.838 Mackay model : 0.92 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.3375 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.879 (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 : 1.624E-001 L/mol-sec Kb Half-Life at pH 8: 49.395 days Kb Half-Life at pH 7: 1.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.80 (estimated) Volatilization from Water: Henry LC: 5.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+019 hours (9.87E+017 days) Half-Life from Model Lake : 2.584E+020 hours (1.077E+019 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 5.06e-015 1.6 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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