Try beta.chemspider
Methyl 3-(2,4-dihydroxyphenyl)propanoate
COC(=O)CCc1ccc(cc1O)O
InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2,4,6,11-12H,3,5H2,1H3
AGDUPZONPGNRJL-UHFFFAOYSA-N
CSID:10198057, http://www.chemspider.com/Chemical-Structure.10198057.html (accessed 12:26, Jul 1, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.82 (Adapted Stein & Brown method) Melting Pt (deg C): 113.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-006 (Modified Grain method) Subcooled liquid VP: 4.4E-005 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): 7312 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-013 atm-m3/mole Group Method: 5.23E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.072E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -11.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1146 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9437 (weeks ) Biowin4 (Primary Survey Model) : 3.8045 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6194 Biowin6 (MITI Non-Linear Model): 0.7250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7077 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): 0.00587 Pa (4.4E-005 mm Hg) Log Koa (Koawin est ): 12.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000511 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0181 Mackay model : 0.0393 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0025 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 691.8 Log Koc: 2.840 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec Kb Half-Life at pH 8: 94.207 days Kb Half-Life at pH 7: 2.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.541 (BCF = 3.475) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 5.23E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.568E+010 hours (6.534E+008 days) Half-Life from Model Lake : 1.711E+011 hours (7.128E+009 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.1e-006 1.27 1000 Water 27.7 360 1000 Soil 72.3 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 664 hr
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