Try beta.chemspider
- 5 of 5 defined stereocentres
4-(3-Oxobutyl)phenyl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside
CC(=O)CCc1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)c3cc(c(c(c3)O)O)O)O)O)O
InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1
BJYRNIFAMMOVGW-OXUVVOBNSA-N
CSID:39189, http://www.chemspider.com/Chemical-Structure.39189.html (accessed 10:49, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.24 (Adapted Stein & Brown method) Melting Pt (deg C): 301.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.14E-021 (Modified Grain method) Subcooled liquid VP: 7.42E-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): 942.7 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-032 atm-m3/mole Group Method: 3.97E-038 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.100E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -30.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3636 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7670 (weeks ) Biowin4 (Primary Survey Model) : 3.8705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7781 Biowin6 (MITI Non-Linear Model): 0.1844 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6526 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): 9.89E-016 Pa (7.42E-018 mm Hg) Log Koa (Koawin est ): 30.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+009 Octanol/air (Koa) model: 1.82E+018 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 = 179.5678 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.715 Hrs 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 : 45.8 Log Koc: 1.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.604E-002 L/mol-sec Kb Half-Life at pH 8: 174.254 days Kb Half-Life at pH 7: 4.771 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 1.65E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.762E+028 hours (3.234E+027 days) Half-Life from Model Lake : 8.467E+029 hours (3.528E+028 days) Removal In Wastewater Treatment: Total removal: 1.87 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 1.03e-013 1.43 1000 Water 36.6 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 595 hr
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