- Double-bond stereo
Methyl (2E)-3-(3,4-dihydroxyphenyl)acrylate
COC(=O)/C=C/c1ccc(c(c1)O)O
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
OCNYGKNIVPVPPX-HWKANZROSA-N
CSID:600455, http://www.chemspider.com/Chemical-Structure.600455.html (accessed 17:14, May 29, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.74 (Adapted Stein & Brown method) Melting Pt (deg C): 114.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-006 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 1.142e+004 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1454e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-014 atm-m3/mole Group Method: 1.23E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.016E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -11.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0609 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0230 (weeks ) Biowin4 (Primary Survey Model) : 3.8759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6441 Biowin6 (MITI Non-Linear Model): 0.6856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6565 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): 0.00459 Pa (3.44E-005 mm Hg) Log Koa (Koawin est ): 13.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000654 Octanol/air (Koa) model: 3.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0231 Mackay model : 0.0497 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.8081 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.4681 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.886 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0364 (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 : 1.199E-002 L/mol-sec Kb Half-Life at pH 8: 1.831 years Kb Half-Life at pH 7: 18.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.375 (BCF = 2.373) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.23E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.633E+010 hours (2.764E+009 days) Half-Life from Model Lake : 7.236E+011 hours (3.015E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 2.68e-007 4.97 1000 Water 30.4 360 1000 Soil 69.5 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 642 hr
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