Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,4aS,7R,7aS)-7-(Acetoxymethyl)-1-(beta-D-allopyranosyloxy)-7-hydroxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/t8-,10-,11-,12-,13-,14-,16+,17+,18+/m1/s1
GGTOQZXEDWBWCF-GXQRIFAISA-N
CSID:4884530, http://www.chemspider.com/Chemical-Structure.4884530.html (accessed 23:40, 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) = -3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.65 (Adapted Stein & Brown method) Melting Pt (deg C): 275.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.88E-019 (Modified Grain method) Subcooled liquid VP: 5.71E-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: -3.27 (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 Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.621E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.27 (KowWin est) Log Kaw used: -22.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1975 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1502 (weeks ) Biowin4 (Primary Survey Model) : 4.1736 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8846 Biowin6 (MITI Non-Linear Model): 0.0868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6872 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): 7.61E-014 Pa (5.71E-016 mm Hg) Log Koa (Koawin est ): 19.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94E+007 Octanol/air (Koa) model: 5.9E+006 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 = 181.7548 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec Half-Life = 0.168 Days (at 7E11 mol/cm3) Half-Life = 4.030 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 : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.27 (estimated) Volatilization from Water: Henry LC: 5.46E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.23E+021 hours (9.291E+019 days) Half-Life from Model Lake : 2.432E+022 hours (1.014E+021 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 3.91e-008 1.05 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight