- Double-bond stereo
- 9 of 9 defined stereocentres
(2E)-3-(4-Methoxyphenyl)-2-propen-1-yl 6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranoside
O[C@H]3[C@H](OC[C@H]2O[C@@H](OC\C=C\c1ccc(OC)cc1)[C@H](O)[C@@H](O)[C@@H]2O)OC[C@H](O)[C@@H]3O
InChI=1S/C21H30O11/c1-28-12-6-4-11(5-7-12)3-2-8-29-21-19(27)17(25)16(24)14(32-21)10-31-20-18(26)15(23)13(22)9-30-20/h2-7,13-27H,8-10H2,1H3/b3-2+/t13-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1
UHPKGRNROXKPHU-CVGIIBGHSA-N
CSID:9320056, http://www.chemspider.com/Chemical-Structure.9320056.html (accessed 21:23, Apr 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) = -0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.76 (Adapted Stein & Brown method) Melting Pt (deg C): 284.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-019 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 3951 log Kow used: -0.56 (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 : 1.02E-023 atm-m3/mole Group Method: 9.96E-040 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.336E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.56 (KowWin est) Log Kaw used: -21.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.820 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2241 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0530 (weeks ) Biowin4 (Primary Survey Model) : 4.0011 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7924 Biowin6 (MITI Non-Linear Model): 0.0355 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4604 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): 1.55E-014 Pa (1.16E-016 mm Hg) Log Koa (Koawin est ): 20.820 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+008 Octanol/air (Koa) model: 1.62E+008 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 = 195.0060 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 202.6059 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.634 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: -0.56 (estimated) Volatilization from Water: Henry LC: 1.02E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+020 hours (5.121E+018 days) Half-Life from Model Lake : 1.341E+021 hours (5.587E+019 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 3.8e-006 0.992 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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