Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
3-Hydroxy-5-[(E)-2-(4-hydroxyphenyl)vinyl]phenyl beta-D-glucopyranosiduronic acid
c1cc(ccc1/C=C/c2cc(cc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
QWSAYEBSTMCFKY-OTPOQTMVSA-N
CSID:4437760, http://www.chemspider.com/Chemical-Structure.4437760.html (accessed 09:26, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.17 (Adapted Stein & Brown method) Melting Pt (deg C): 280.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-019 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 2386 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.318E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -25.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1201 Biowin2 (Non-Linear Model) : 0.8698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1960 (weeks ) Biowin4 (Primary Survey Model) : 4.1850 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6310 Biowin6 (MITI Non-Linear Model): 0.0719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8856 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): 3.31E-014 Pa (2.48E-016 mm Hg) Log Koa (Koawin est ): 27.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+007 Octanol/air (Koa) model: 3.37E+014 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 = 308.0881 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 315.6881 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.996 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.395 Min (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 = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 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 : 17.06 Log Koc: 1.232 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: 1.24 (estimated) Volatilization from Water: Henry LC: 3.1E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.798E+024 hours (1.582E+023 days) Half-Life from Model Lake : 4.143E+025 hours (1.726E+024 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.85e-011 0.603 1000 Water 32.3 360 1000 Soil 67.7 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 627 hr
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