Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
4-(beta-D-Glucopyranosyloxy)-2-hydroxy-6-[(E)-2-phenylvinyl]benzoic acid
c1ccc(cc1)/C=C/c2cc(cc(c2C(=O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1
UPCRMPLOWXXPFK-BNVRZUOOSA-N
CSID:4947716, http://www.chemspider.com/Chemical-Structure.4947716.html (accessed 00:56, May 3, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.38 (Adapted Stein & Brown method) Melting Pt (deg C): 289.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-020 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 443 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-023 atm-m3/mole Group Method: 1.86E-034 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.084E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -20.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3886 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0139 (weeks ) Biowin4 (Primary Survey Model) : 3.8816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9314 Biowin6 (MITI Non-Linear Model): 0.3302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2606 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): 6.64E-015 Pa (4.98E-017 mm Hg) Log Koa (Koawin est ): 22.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E+008 Octanol/air (Koa) model: 2.92E+009 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 = 248.8789 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 256.4789 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.516 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.500 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 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 : 34.35 Log Koc: 1.536 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: 1.53 (estimated) Volatilization from Water: Henry LC: 6.96E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+019 hours (7.17E+017 days) Half-Life from Model Lake : 1.877E+020 hours (7.821E+018 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.49e-005 0.7 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 655 hr
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