Try beta.chemspider
- 8 of 8 defined stereocentres
(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 3-O-(3-hydroxybenzoyl)-beta-D-glucopyranoside
C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)c4cccc(c4)O)O
InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)19(17(26)16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14+,16-,17-,18-,19+,22+,23+/m1/s1
JHCLMPIGKNWZOZ-WFFJNAPESA-N
CSID:138258, http://www.chemspider.com/Chemical-Structure.138258.html (accessed 14:03, May 21, 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.28 (Adapted Stein & Brown method) Melting Pt (deg C): 294.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-020 (Modified Grain method) Subcooled liquid VP: 2.45E-017 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): 7959 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4449e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.970E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -22.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4180 Biowin2 (Non-Linear Model) : 0.1608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9325 (weeks ) Biowin4 (Primary Survey Model) : 4.0142 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7743 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3128 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): 3.27E-015 Pa (2.45E-017 mm Hg) Log Koa (Koawin est ): 21.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+008 Octanol/air (Koa) model: 1.46E+009 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 = 154.2010 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.832 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec Half-Life = 0.166 Days (at 7E11 mol/cm3) Half-Life = 3.993 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 : 10 Log Koc: 1.000 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: -0.38 (estimated) Volatilization from Water: Henry LC: 1.72E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.446E+020 hours (3.102E+019 days) Half-Life from Model Lake : 8.123E+021 hours (3.384E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.19e-006 1.17 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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