- 5 of 5 defined stereocentres
2-[3-(4-Azidophenyl)propanoyl]-3,5-dihydroxyphenyl beta-D-glucopyranoside
c1cc(ccc1CCC(=O)c2c(cc(cc2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)N=[N+]=[N-]
InChI=1S/C21H23N3O9/c22-24-23-11-4-1-10(2-5-11)3-6-13(27)17-14(28)7-12(26)8-15(17)32-21-20(31)19(30)18(29)16(9-25)33-21/h1-2,4-5,7-8,16,18-21,25-26,28-31H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
AXCDEMZKQHNYNE-QNDFHXLGSA-N
CSID:117547, http://www.chemspider.com/Chemical-Structure.117547.html (accessed 07:57, 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) = -5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 862.62 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-027 (Modified Grain method) Subcooled liquid VP: 5.31E-024 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): 1e+006 log Kow used: -5.15 (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: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.328E-034 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.15 (KowWin est) Log Kaw used: -30.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2400 Biowin2 (Non-Linear Model) : 0.8420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7658 (weeks ) Biowin4 (Primary Survey Model) : 3.7544 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5692 Biowin6 (MITI Non-Linear Model): 0.0619 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1746 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): 7.08E-022 Pa (5.31E-024 mm Hg) Log Koa (Koawin est ): 25.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+015 Octanol/air (Koa) model: 3.86E+012 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 = 266.8200 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.863 Min Ozone Reaction: No Ozone Reaction Estimation 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: -5.15 (estimated) Volatilization from Water: Henry LC: 1.1E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+029 hours (4.769E+027 days) Half-Life from Model Lake : 1.249E+030 hours (5.203E+028 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 1.37e-007 0.962 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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