Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
3-O-[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]-4-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose
O=C(O[C@@H]2[C@H](O[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c1ccc(O)c(O)c1)CO)c3cc(O)c(O)c(O)c3
InChI=1S/C22H22O13/c23-8-15-19(35-21(31)10-6-13(26)17(29)14(27)7-10)20(18(30)22(32)33-15)34-16(28)4-2-9-1-3-11(24)12(25)5-9/h1-7,15,18-20,22-27,29-30,32H,8H2/b4-2+/t15-,18-,19-,20-,22-/m1/s1
IBBFQDJMEDTWOD-UMYSFPICSA-N
CSID:9060787, http://www.chemspider.com/Chemical-Structure.9060787.html (accessed 07:53, May 9, 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) = -0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.33 (Adapted Stein & Brown method) Melting Pt (deg C): 319.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-022 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 1.485e+004 log Kow used: -0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3711e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-039 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.177E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.82 (KowWin est) Log Kaw used: -37.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 36.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5684 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1401 (weeks ) Biowin4 (Primary Survey Model) : 4.1694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8999 Biowin6 (MITI Non-Linear Model): 0.2558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3235 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): 3.93E-017 Pa (2.95E-019 mm Hg) Log Koa (Koawin est ): 36.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+010 Octanol/air (Koa) model: 3.86E+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 = 300.2602 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 302.9202 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.648 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.423 Min (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 = 785.828 Min (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 : 302.9 Log Koc: 2.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.440E-002 L/mol-sec Kb Half-Life at pH 8: 328.760 days Kb Half-Life at pH 7: 9.001 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.82 (estimated) Volatilization from Water: Henry LC: 2.35E-039 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.54E+035 hours (2.308E+034 days) Half-Life from Model Lake : 6.043E+036 hours (2.518E+035 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.3e-019 0.828 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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