Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(1R,3S,6S)-1,5,5-Trimethyl-6-[(1E)-3-oxo-1-buten-1-yl]-7-oxabicyclo[4.1.0]hept-3-yl beta-D-glucopyranoside
O=C(\C=C\[C@@]32O[C@]3(C)C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CC2(C)C)C
InChI=1S/C19H30O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,11-16,20,22-24H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18+,19-/m0/s1
RZPOXAOUEYNXNO-VLSJDARNSA-N
CSID:8560911, http://www.chemspider.com/Chemical-Structure.8560911.html (accessed 02:28, May 17, 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) = -0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.77 (Adapted Stein & Brown method) Melting Pt (deg C): 224.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-014 (Modified Grain method) Subcooled liquid VP: 2.93E-012 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): 9450 log Kow used: -0.47 (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 : 4.53E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.162E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.47 (KowWin est) Log Kaw used: -17.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3886 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3002 (weeks-months) Biowin4 (Primary Survey Model) : 3.2962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7096 Biowin6 (MITI Non-Linear Model): 0.0663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2419 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): 3.91E-010 Pa (2.93E-012 mm Hg) Log Koa (Koawin est ): 17.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E+003 Octanol/air (Koa) model: 4.49E+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 = 137.0459 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.8859 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.892 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 : 3.348E+010 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 7.849E+009 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.001 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: -0.47 (estimated) Volatilization from Water: Henry LC: 4.53E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.541E+016 hours (1.059E+015 days) Half-Life from Model Lake : 2.772E+017 hours (1.155E+016 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 2.83e-007 1.84 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight