- Double-bond stereo
- 1 of 1 defined stereocentres
(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxo-2-propanyl (2E)-3-(3,4-dihydroxyphenyl)acrylate
COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c2ccc(c(c2)O)O
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
XHALVRQBZGZHFE-BBOMDTFKSA-N
CSID:4980755, http://www.chemspider.com/Chemical-Structure.4980755.html (accessed 21:15, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.37 (Adapted Stein & Brown method) Melting Pt (deg C): 223.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-013 (Modified Grain method) Subcooled liquid VP: 1.19E-010 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): 268.4 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.635E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -22.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4356 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8030 (weeks ) Biowin4 (Primary Survey Model) : 3.8558 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4986 Biowin6 (MITI Non-Linear Model): 0.2968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4158 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 24.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 8.61E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.4316 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.0916 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.233 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.44E+004 Log Koc: 4.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.352E-001 L/mol-sec Kb Half-Life at pH 8: 59.350 days Kb Half-Life at pH 7: 1.625 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.919 (BCF = 8.293) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 8.77E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+021 hours (5.382E+019 days) Half-Life from Model Lake : 1.409E+022 hours (5.871E+020 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 1.83e-013 2.31 1000 Water 21.7 360 1000 Soil 78.2 720 1000 Sediment 0.086 3.24e+003 0 Persistence Time: 720 hr
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