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(4-Acetoxy-3-hydroxy-2,5-dimethoxy-2-methyltetrahydro-3-furanyl)methyl benzoate
CC(=O)OC1C(OC(C1(COC(=O)c2ccccc2)O)(C)OC)OC
InChI=1S/C17H22O8/c1-11(18)24-13-15(21-3)25-16(2,22-4)17(13,20)10-23-14(19)12-8-6-5-7-9-12/h5-9,13,15,20H,10H2,1-4H3
CWMBMDSFHVADDF-UHFFFAOYSA-N
CSID:4425170, http://www.chemspider.com/Chemical-Structure.4425170.html (accessed 12:02, Apr 26, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.61 (Adapted Stein & Brown method) Melting Pt (deg C): 137.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 601.6 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.743E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -15.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3546 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2683 (weeks-months) Biowin4 (Primary Survey Model) : 3.4632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6021 Biowin6 (MITI Non-Linear Model): 0.1845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7328 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 17.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 8.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5010 E-12 cm3/molecule-sec Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.462 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (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 : 1.529E-002 L/mol-sec Kb Half-Life at pH 8: 1.436 years Kb Half-Life at pH 7: 14.361 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.649 (BCF = 4.459) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 4.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.63E+014 hours (1.096E+013 days) Half-Life from Model Lake : 2.87E+015 hours (1.196E+014 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.51e-010 10.9 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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