Methyl 4-[(5-formyl-2-methoxybenzyl)oxy]benzoate
COc1ccc(cc1COc2ccc(cc2)C(=O)OC)C=O
InChI=1S/C17H16O5/c1-20-16-8-3-12(10-18)9-14(16)11-22-15-6-4-13(5-7-15)17(19)21-2/h3-10H,11H2,1-2H3
CMRKNNHJCWZXEX-UHFFFAOYSA-N
CSID:808718, http://www.chemspider.com/Chemical-Structure.808718.html (accessed 02:37, Apr 20, 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): 408.35 (Adapted Stein & Brown method) Melting Pt (deg C): 150.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-007 (Modified Grain method) Subcooled liquid VP: 5.21E-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): 14.82 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-011 atm-m3/mole Group Method: 8.10E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.332E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -9.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3272 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5818 (weeks-months) Biowin4 (Primary Survey Model) : 3.9943 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9669 Biowin6 (MITI Non-Linear Model): 0.9203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6520 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): 0.000695 Pa (5.21E-006 mm Hg) Log Koa (Koawin est ): 12.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00432 Octanol/air (Koa) model: 0.632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.135 Mackay model : 0.257 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1588 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 318.5 Log Koc: 2.503 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-003 L/mol-sec Kb Half-Life at pH 8: 4.841 years Kb Half-Life at pH 7: 48.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.930 (BCF = 85.03) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 8.1E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.253E+006 hours (5.219E+004 days) Half-Life from Model Lake : 1.366E+007 hours (5.694E+005 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 0.00696 6.55 1000 Water 11.9 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.698 8.1e+003 0 Persistence Time: 1.8e+003 hr
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