Try beta.chemspider
Methyl 2-[(2,3,4,6-tetra-O-acetylhexopyranosyl)oxy]benzoate
CC(=O)OCC1C(C(C(C(O1)Oc2ccccc2C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C22H26O12/c1-11(23)29-10-17-18(30-12(2)24)19(31-13(3)25)20(32-14(4)26)22(34-17)33-16-9-7-6-8-15(16)21(27)28-5/h6-9,17-20,22H,10H2,1-5H3
ZEFPWGPRJNASSL-UHFFFAOYSA-N
CSID:3482344, http://www.chemspider.com/Chemical-Structure.3482344.html (accessed 22:46, Jun 7, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.75 (Adapted Stein & Brown method) Melting Pt (deg C): 195.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 2.08E-008 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): 72.79 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 284.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-019 atm-m3/mole Group Method: 7.22E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.922E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -17.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1733 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7673 (weeks ) Biowin4 (Primary Survey Model) : 4.3639 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3388 Biowin6 (MITI Non-Linear Model): 0.9172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0598 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): 2.77E-006 Pa (2.08E-008 mm Hg) Log Koa (Koawin est ): 18.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 8.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8584 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.168E+004 Log Koc: 4.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.757E-001 L/mol-sec Kb Half-Life at pH 8: 13.935 days Kb Half-Life at pH 7: 139.354 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.296 (BCF = 1.979) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 1.33E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.669E+015 hours (4.029E+014 days) Half-Life from Model Lake : 1.055E+017 hours (4.395E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.62e-010 5.15 1000 Water 31.7 360 1000 Soil 68.2 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 631 hr
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