- 9 of 9 defined stereocentres
(1S,4aS,5S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1
ZVXWFPTVHBWJOU-YYFGDFGFSA-N
CSID:10232875, http://www.chemspider.com/Chemical-Structure.10232875.html (accessed 21:20, 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) = -4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.26 (Adapted Stein & Brown method) Melting Pt (deg C): 277.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-019 (Modified Grain method) Subcooled liquid VP: 3.96E-016 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): 1e+006 log Kow used: -4.18 (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: Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.313E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.18 (KowWin est) Log Kaw used: -21.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5447 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6350 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4176 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9265 Biowin6 (MITI Non-Linear Model): 0.1039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3077 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): 5.28E-014 Pa (3.96E-016 mm Hg) Log Koa (Koawin est ): 17.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+007 Octanol/air (Koa) model: 4.01E+004 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 = 210.3797 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min 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: -4.18 (estimated) Volatilization from Water: Henry LC: 9.9E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.168E+020 hours (4.868E+018 days) Half-Life from Model Lake : 1.275E+021 hours (5.311E+019 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 1.54e-006 0.386 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight