- 6 of 6 defined stereocentres
3,4-Dihydroxy-5-[(6-O-{[(4R)-4-(2-hydroxy-2-propanyl)-1-cyclohexen-1-yl]carbonyl}-beta-D-glucopyranosyl)oxy]benzoic acid
CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O
InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-17(26)18(27)19(28)22(35-15)34-14-8-11(20(29)30)7-13(24)16(14)25/h3,7-8,12,15,17-19,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,17+,18-,19+,22+/m0/s1
QIYRQEHCCPTEPY-VJOHEAABSA-N
CSID:8871996, http://www.chemspider.com/Chemical-Structure.8871996.html (accessed 19:16, Mar 28, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.43 (Adapted Stein & Brown method) Melting Pt (deg C): 313.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-022 (Modified Grain method) Subcooled liquid VP: 8.35E-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): 109.4 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2579e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-030 atm-m3/mole Group Method: 2.74E-039 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.860E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -28.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1697 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6394 (weeks-months) Biowin4 (Primary Survey Model) : 3.7469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0327 Biowin6 (MITI Non-Linear Model): 0.3318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8989 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.11E-016 Pa (8.35E-019 mm Hg) Log Koa (Koawin est ): 29.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+010 Octanol/air (Koa) model: 4E+016 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 = 175.9958 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 19 Log Koc: 1.279 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 1.4E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.337E+026 hours (3.89E+025 days) Half-Life from Model Lake : 1.019E+028 hours (4.244E+026 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 4.79e-011 1.05 1000 Water 41 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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