Try beta.chemspider
- 5 of 5 defined stereocentres
(1S)-1,5-Anhydro-1-{2,4,6-trihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]phenyl}-D-glucitol
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)c3c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c3O
InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1
VZBPTZZTCBNBOZ-VJXVFPJBSA-N
CSID:10306387, http://www.chemspider.com/Chemical-Structure.10306387.html (accessed 23:36, Apr 25, 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) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.10 (Adapted Stein & Brown method) Melting Pt (deg C): 308.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-021 (Modified Grain method) Subcooled liquid VP: 1.92E-018 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): 1007 log Kow used: 0.98 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.185E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -25.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3521 Biowin2 (Non-Linear Model) : 0.8337 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9941 (weeks ) Biowin4 (Primary Survey Model) : 3.7942 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5587 Biowin6 (MITI Non-Linear Model): 0.0914 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6848 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): 2.56E-016 Pa (1.92E-018 mm Hg) Log Koa (Koawin est ): 26.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+010 Octanol/air (Koa) model: 7.36E+013 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 = 272.9223 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.217 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 728.4 Log Koc: 2.862 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: 0.98 (estimated) Volatilization from Water: Henry LC: 7.78E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.572E+024 hours (6.551E+022 days) Half-Life from Model Lake : 1.715E+025 hours (7.146E+023 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.94e-008 0.941 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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