Try beta.chemspider
Benzyl 2,5-diacetoxybenzoate
CC(=O)Oc1ccc(c(c1)C(=O)OCc2ccccc2)OC(=O)C
InChI=1S/C18H16O6/c1-12(19)23-15-8-9-17(24-13(2)20)16(10-15)18(21)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
JWYXNLVVVOZIRG-UHFFFAOYSA-N
CSID:170203, http://www.chemspider.com/Chemical-Structure.170203.html (accessed 08:28, Apr 23, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.01 (Adapted Stein & Brown method) Melting Pt (deg C): 107.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) Subcooled liquid VP: 7.43E-006 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): 10.24 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.852E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -7.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2419 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9163 (weeks ) Biowin4 (Primary Survey Model) : 4.0658 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7775 Biowin6 (MITI Non-Linear Model): 0.7792 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6399 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): 0.000991 Pa (7.43E-006 mm Hg) Log Koa (Koawin est ): 11.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00303 Octanol/air (Koa) model: 0.038 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0986 Mackay model : 0.195 Octanol/air (Koa) model: 0.753 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.9013 E-12 cm3/molecule-sec Half-Life = 1.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.245E+004 Log Koc: 4.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.326E+000 L/mol-sec Kb Half-Life at pH 8: 1.506 days Kb Half-Life at pH 7: 15.061 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.925 (BCF = 84.22) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 4.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.613E+006 hours (1.089E+005 days) Half-Life from Model Lake : 2.851E+007 hours (1.188E+006 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.00788 37.2 1000 Water 16.3 360 1000 Soil 83.1 720 1000 Sediment 0.602 3.24e+003 0 Persistence Time: 782 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight