Methyl 3-(benzyloxy)-5-hydroxybenzoate
COC(=O)C1=CC(=CC(=C1)OCC2=CC=CC=C2)O
InChI=1S/C15H14O4/c1-18-15(17)12-7-13(16)9-14(8-12)19-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
DDPIXQLSJXBHGF-UHFFFAOYSA-N
CSID:5791298, http://www.chemspider.com/Chemical-Structure.5791298.html (accessed 21:41, Sep 25, 2023)
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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.52 (Adapted Stein & Brown method) Melting Pt (deg C): 137.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-007 (Modified Grain method) Subcooled liquid VP: 6.42E-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): 47.33 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-011 atm-m3/mole Group Method: 2.34E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.403E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -9.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1746 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7889 (weeks ) Biowin4 (Primary Survey Model) : 3.8258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5574 Biowin6 (MITI Non-Linear Model): 0.5456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6345 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): 0.000856 Pa (6.42E-006 mm Hg) Log Koa (Koawin est ): 12.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0035 Octanol/air (Koa) model: 2.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.219 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1944 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3595 Log Koc: 3.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.546E-002 L/mol-sec Kb Half-Life at pH 8: 84.039 days Kb Half-Life at pH 7: 2.301 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.215 (BCF = 164) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.021E+007 hours (1.675E+006 days) Half-Life from Model Lake : 4.387E+008 hours (1.828E+007 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.000462 2.78 1000 Water 15.9 360 1000 Soil 82.8 720 1000 Sediment 1.29 3.24e+003 0 Persistence Time: 790 hr
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