- Double-bond stereo
- 9 of 9 defined stereocentres
(2E)-3-Phenyl-2-propen-1-yl 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranoside
c1ccc(cc1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O
InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1
IEBFEMIXXHIISM-YZOUKVLTSA-N
CSID:8495834, http://www.chemspider.com/Chemical-Structure.8495834.html (accessed 02:52, Apr 18, 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) = -2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.80 (Adapted Stein & Brown method) Melting Pt (deg C): 275.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-018 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 1.191e+005 log Kow used: -2.07 (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: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-022 atm-m3/mole Group Method: 1.23E-039 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.065E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.07 (KowWin est) Log Kaw used: -20.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2346 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1995 (weeks ) Biowin4 (Primary Survey Model) : 3.9722 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7240 Biowin6 (MITI Non-Linear Model): 0.0303 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6307 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): 8.13E-014 Pa (6.1E-016 mm Hg) Log Koa (Koawin est ): 18.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+007 Octanol/air (Koa) model: 2.95E+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 = 163.4509 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.0509 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (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]: 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: -2.07 (estimated) Volatilization from Water: Henry LC: 1.73E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.005E+018 hours (2.919E+017 days) Half-Life from Model Lake : 7.642E+019 hours (3.184E+018 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 1.15e-005 1.13 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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