Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(1S,2S,3S,6R)-3-Hydroxy-1,5,5-trimethyl-6-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-2-yl beta-D-glucopyranoside
O=C(\C=C\[C@]32O[C@]3([C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H](O)CC2(C)C)C)C
InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)7-10(22)15(18(19,4)28-19)27-16-14(25)13(24)12(23)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15-,16-,18-,19+/m0/s1
NKMTZHWTSVILKU-LMXKRYQVSA-N
CSID:9756909, http://www.chemspider.com/Chemical-Structure.9756909.html (accessed 10:00, Jul 27, 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) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.11 (Adapted Stein & Brown method) Melting Pt (deg C): 241.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-016 (Modified Grain method) Subcooled liquid VP: 1.79E-013 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): 2.913e+004 log Kow used: -1.16 (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: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.494E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -19.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2374 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4248 (weeks-months) Biowin4 (Primary Survey Model) : 3.4026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8158 Biowin6 (MITI Non-Linear Model): 0.0781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9496 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): 2.39E-011 Pa (1.79E-013 mm Hg) Log Koa (Koawin est ): 18.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+005 Octanol/air (Koa) model: 2.5E+005 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 = 176.4794 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 183.3194 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.700 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.425 Days (at 7E11 mol/cm3) [Trans-isomer] 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 Ka (acid-catalyzed) at 25 deg C : 4.049E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 9.493E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.002 seconds [cis-isomer] Ka Half-Life at pH 7: 0.007 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.16 (estimated) Volatilization from Water: Henry LC: 1.66E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.076E+017 hours (2.948E+016 days) Half-Life from Model Lake : 7.719E+018 hours (3.216E+017 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 1.86e-007 1.44 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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