Try beta.chemspider
- Double-bond stereo
2,3-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}succinic acid
c1c(cc(c(c1)O)O)/C=C/C(=O)OC(C(=O)O)C(OC(=O)/C=C/c2cc(c(cc2)O)O)C(=O)O
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+
YDDGKXBLOXEEMN-FCXRPNKRSA-N
CSID:4475034, http://www.chemspider.com/Chemical-Structure.4475034.html (accessed 13:39, Jun 14, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.44 (Adapted Stein & Brown method) Melting Pt (deg C): 304.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-019 (Modified Grain method) Subcooled liquid VP: 6.64E-016 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): 25.62 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1951.9 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 : 1.00E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -32.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 35.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4787 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3860 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5511 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5803 Biowin6 (MITI Non-Linear Model): 0.1949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6778 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): 8.85E-014 Pa (6.64E-016 mm Hg) Log Koa (Koawin est ): 35.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39E+007 Octanol/air (Koa) model: 6.43E+022 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 = 89.9479 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 95.2679 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.347 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 : 5.585E+004 Log Koc: 4.747 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.703E-002 L/mol-sec Kb Half-Life at pH 8: 1.290 years Kb Half-Life at pH 7: 12.896 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.275E+031 hours (5.313E+029 days) Half-Life from Model Lake : 1.391E+032 hours (5.796E+030 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 9.2e-018 2.34 1000 Water 18.7 208 1000 Soil 81 416 1000 Sediment 0.248 1.87e+003 0 Persistence Time: 463 hr
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