Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R)-3-(3,4-Dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-3,4-dihydroxyphenyl}-2-propenoyl]oxy}propanoic acid
c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2/C=C/c3ccc(c(c3)O)O)O)O)O)O
InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
YMGFTDKNIWPMGF-UCPJVGPRSA-N
CSID:4445105, http://www.chemspider.com/Chemical-Structure.4445105.html (accessed 13:28, May 4, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.80 (Adapted Stein & Brown method) Melting Pt (deg C): 331.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-021 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 9.402 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51664 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 : 6.81E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -34.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 37.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5085 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8747 (weeks ) Biowin4 (Primary Survey Model) : 3.9185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1355 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3339 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): 1.43E-015 Pa (1.07E-017 mm Hg) Log Koa (Koawin est ): 37.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+009 Octanol/air (Koa) model: 2.16E+025 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 = 180.3736 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 190.6336 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 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 : 4.228E+006 Log Koc: 6.626 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: 3.39 (estimated) Volatilization from Water: Henry LC: 6.81E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.912E+033 hours (7.966E+031 days) Half-Life from Model Lake : 2.086E+034 hours (8.69E+032 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 2.75e-018 0.834 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.578 3.24e+003 0 Persistence Time: 783 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight