- Double-bond stereo
(2E,2'E)-3,3'-(6,6'-Dihydroxy-5,5'-dimethoxy-3,3'-biphenyldiyl)bisacrylic acid
COc1c(c(cc(c1)/C=C/C(=O)O)c2c(c(cc(c2)/C=C/C(=O)O)OC)O)O
InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10,25-26H,1-2H3,(H,21,22)(H,23,24)/b5-3+,6-4+
LBQZVWQOPFFQJI-GGWOSOGESA-N
CSID:4445083, http://www.chemspider.com/Chemical-Structure.4445083.html (accessed 00:56, Apr 19, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.14 (Adapted Stein & Brown method) Melting Pt (deg C): 268.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-016 (Modified Grain method) Subcooled liquid VP: 1.48E-013 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): 175.5 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-026 atm-m3/mole Group Method: 6.14E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.980E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -23.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2044 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0711 (weeks ) Biowin4 (Primary Survey Model) : 4.2951 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5024 Biowin6 (MITI Non-Linear Model): 0.1088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8921 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): 1.97E-011 Pa (1.48E-013 mm Hg) Log Koa (Koawin est ): 25.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+005 Octanol/air (Koa) model: 6.97E+012 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 = 90.8174 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 96.1374 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.413 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 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 : 4.333E+004 Log Koc: 4.637 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 6.14E-025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.874E+021 hours (7.81E+019 days) Half-Life from Model Lake : 2.045E+022 hours (8.52E+020 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 1.33e-010 2.33 1000 Water 22.6 360 1000 Soil 77.3 720 1000 Sediment 0.0814 3.24e+003 0 Persistence Time: 712 hr
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