- Double-bond stereo
3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)-2-propenoyl]oxy}propanoic acid
O=C(O)C(OC(=O)\C=C\c2c1\C=C/c3cc(O)c(O)cc3Oc1c(O)cc2)Cc4ccc(O)c(O)c4
InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+
AVGRZVZQTALJJF-XBXARRHUSA-N
CSID:8204169, http://www.chemspider.com/Chemical-Structure.8204169.html (accessed 11:31, Mar 29, 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) = 4.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.98 (Adapted Stein & Brown method) Melting Pt (deg C): 323.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-020 (Modified Grain method) Subcooled liquid VP: 3.61E-017 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): 0.1646 log Kow used: 4.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.102E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (KowWin est) Log Kaw used: -31.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 35.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5256 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7647 (weeks ) Biowin4 (Primary Survey Model) : 3.9588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2643 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5266 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): 4.81E-015 Pa (3.61E-017 mm Hg) Log Koa (Koawin est ): 35.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+008 Octanol/air (Koa) model: 1.34E+023 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 = 222.2739 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.9339 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.571 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.249998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.048 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 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 : 4.62E+006 Log Koc: 6.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec Kb Half-Life at pH 8: 2.579 years Kb Half-Life at pH 7: 25.792 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.16 (estimated) Volatilization from Water: Henry LC: 6.5E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.999E+030 hours (8.328E+028 days) Half-Life from Model Lake : 2.181E+031 hours (9.086E+029 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 7.19e-016 0.549 1000 Water 15.4 360 1000 Soil 81.8 720 1000 Sediment 2.79 3.24e+003 0 Persistence Time: 803 hr
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