- Double-bond stereo
- 9 of 9 defined stereocentres
(3E)-3-Hexen-1-yl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
CC/C=C/CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O
InChI=1S/C17H30O10/c1-2-3-4-5-6-24-17-15(23)13(21)12(20)10(27-17)8-26-16-14(22)11(19)9(18)7-25-16/h3-4,9-23H,2,5-8H2,1H3/b4-3+/t9-,10-,11+,12-,13+,14-,15-,16+,17-/m1/s1
NVTNXPADRDASMP-MOUQKZNKSA-N
CSID:5005915, http://www.chemspider.com/Chemical-Structure.5005915.html (accessed 14:01, Mar 29, 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) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.77 (Adapted Stein & Brown method) Melting Pt (deg C): 250.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-016 (Modified Grain method) Subcooled liquid VP: 3.61E-014 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): 1.849e+004 log Kow used: -0.87 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-020 atm-m3/mole Group Method: 7.22E-038 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.537E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -18.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2311 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5510 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2855 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8536 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3983 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): 4.81E-012 Pa (3.61E-014 mm Hg) Log Koa (Koawin est ): 17.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+005 Octanol/air (Koa) model: 7.57E+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 = 179.6399 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 187.2399 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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: -0.87 (estimated) Volatilization from Water: Henry LC: 1.07E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+017 hours (4.528E+015 days) Half-Life from Model Lake : 1.185E+018 hours (4.94E+016 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 1.57e-005 0.853 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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