Try beta.chemspider
- 6 of 6 defined stereocentres
2-Methyl-4-oxo-4H-pyran-3-yl 6-O-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]-beta-D-glucopyranoside
Cc1c(c(=O)cco1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C[C@@](C)(CC(=O)O)O)O)O)O
InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18-/m1/s1
WCVUIHQUPRXYKT-XUGHYYTGSA-N
CSID:552791, http://www.chemspider.com/Chemical-Structure.552791.html (accessed 19:56, Apr 26, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.57 (Adapted Stein & Brown method) Melting Pt (deg C): 271.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-018 (Modified Grain method) Subcooled liquid VP: 1.17E-015 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): 5.03e+004 log Kow used: -1.20 (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: Esters-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.579E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -21.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0456 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9678 (weeks ) Biowin4 (Primary Survey Model) : 4.0219 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8475 Biowin6 (MITI Non-Linear Model): 0.1525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0642 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): 1.56E-013 Pa (1.17E-015 mm Hg) Log Koa (Koawin est ): 20.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+007 Octanol/air (Koa) model: 1.46E+008 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 = 126.1180 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.862500 E-17 cm3/molecule-sec Half-Life = 0.195 Days (at 7E11 mol/cm3) Half-Life = 4.692 Hrs 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.331E-003 L/mol-sec Kb Half-Life at pH 8: 2.636 years Kb Half-Life at pH 7: 26.363 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.20 (estimated) Volatilization from Water: Henry LC: 2.6E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.682E+020 hours (1.951E+019 days) Half-Life from Model Lake : 5.108E+021 hours (2.128E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.87e-008 1.42 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight