Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(3E,5R,6E,8S,9E,13S,14R)-5-Hydroxy-5,9,13,14-tetramethyl-2-oxooxacyclotetradeca-3,6,9-trien-8-yl alpha-D-glucopyranoside
O=C/2O[C@H](C)[C@@H](C)CC/C=C(/[C@@H](O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)/C=C/[C@@](O)(/C=C\2)C)C
InChI=1S/C23H36O9/c1-13-6-5-7-14(2)16(8-10-23(4,29)11-9-18(25)30-15(13)3)31-22-21(28)20(27)19(26)17(12-24)32-22/h7-11,13,15-17,19-22,24,26-29H,5-6,12H2,1-4H3/b10-8+,11-9+,14-7+/t13-,15+,16-,17+,19+,20-,21+,22-,23+/m0/s1
HFUKSHWNUBWWHB-UGERLSFTSA-N
CSID:8846846, http://www.chemspider.com/Chemical-Structure.8846846.html (accessed 21:11, Jun 14, 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) = -0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.52 (Adapted Stein & Brown method) Melting Pt (deg C): 284.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-019 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 2891 log Kow used: -0.39 (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: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.262E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.39 (KowWin est) Log Kaw used: -15.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4606 Biowin2 (Non-Linear Model) : 0.0292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7409 (weeks-months) Biowin4 (Primary Survey Model) : 3.7629 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6338 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1059 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): 1.57E-014 Pa (1.18E-016 mm Hg) Log Koa (Koawin est ): 14.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+008 Octanol/air (Koa) model: 181 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 = 238.8920 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.312500 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.241 Min 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 : 49.49 Log Koc: 1.694 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: -0.39 (estimated) Volatilization from Water: Henry LC: 1.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.267E+013 hours (3.861E+012 days) Half-Life from Model Lake : 1.011E+015 hours (4.212E+013 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 0.0305 0.393 1000 Water 53.1 900 1000 Soil 46.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 602 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight