Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
4-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranosyl}oxy)-3-hydroxybenzoic acid
O=C(O)c3ccc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)COC(=O)\C=C\c2ccc(O)c(O)c2)c(O)c3
InChI=1S/C22H22O12/c23-12-4-1-10(7-13(12)24)2-6-17(26)32-9-16-18(27)19(28)20(29)22(34-16)33-15-5-3-11(21(30)31)8-14(15)25/h1-8,16,18-20,22-25,27-29H,9H2,(H,30,31)/b6-2+/t16-,18-,19+,20-,22-/m1/s1
UHEUVGKZEYAYTJ-ICBACFOWSA-N
CSID:9180502, http://www.chemspider.com/Chemical-Structure.9180502.html (accessed 03:02, May 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.38 (Adapted Stein & Brown method) Melting Pt (deg C): 319.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-022 (Modified Grain method) Subcooled liquid VP: 2.93E-019 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): 1507 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36247 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 : 4.01E-035 atm-m3/mole Group Method: 6.89E-041 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.848E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -32.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 33.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4790 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9523 (weeks ) Biowin4 (Primary Survey Model) : 3.9690 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0557 Biowin6 (MITI Non-Linear Model): 0.4648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3383 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): 3.91E-017 Pa (2.93E-019 mm Hg) Log Koa (Koawin est ): 33.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E+010 Octanol/air (Koa) model: 4.32E+020 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 = 109.8282 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.4882 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.169 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.141 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 : 14.37 Log Koc: 1.157 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.468E-002 L/mol-sec Kb Half-Life at pH 8: 325.074 days Kb Half-Life at pH 7: 8.900 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 4.01E-035 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.194E+031 hours (1.331E+030 days) Half-Life from Model Lake : 3.484E+032 hours (1.452E+031 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.26e-015 2.15 1000 Water 37.5 360 1000 Soil 62.4 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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