4-Formyl-2,6-dimethoxyphenyl acetate
CC(=O)Oc1c(cc(cc1OC)C=O)OC
InChI=1S/C11H12O5/c1-7(13)16-11-9(14-2)4-8(6-12)5-10(11)15-3/h4-6H,1-3H3
CSWKYHGBYCNZAS-UHFFFAOYSA-N
CSID:599669, http://www.chemspider.com/Chemical-Structure.599669.html (accessed 20:19, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.70 (Adapted Stein & Brown method) Melting Pt (deg C): 94.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000124 (Modified Grain method) Subcooled liquid VP: 0.00058 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): 1820 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2694.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.010E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -7.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3634 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7500 (weeks-months) Biowin4 (Primary Survey Model) : 4.1041 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2084 Biowin6 (MITI Non-Linear Model): 0.9850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0570 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): 0.0773 Pa (0.00058 mm Hg) Log Koa (Koawin est ): 9.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88E-005 Octanol/air (Koa) model: 0.000313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.00309 Octanol/air (Koa) model: 0.0245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9361 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.200 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00225 (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 : 4.633E+000 L/mol-sec Kb Half-Life at pH 8: 1.731 days Kb Half-Life at pH 7: 17.313 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.431 (BCF = 2.698) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 5.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.552E+006 hours (6.465E+004 days) Half-Life from Model Lake : 1.693E+007 hours (7.053E+005 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0063 2.4 1000 Water 33.8 900 1000 Soil 66.1 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.15e+003 hr
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