- 9 of 9 defined stereocentres
4-Nitrophenyl 6-thio-6-S-alpha-D-xylopyranosyl-beta-D-glucopyranoside
[O-][N+](=O)c3ccc(O[C@@H]2O[C@H](CS[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H]2O)cc3
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
HQYVHBCTLFPWRQ-ZMFOIVQCSA-N
CSID:4810311, http://www.chemspider.com/Chemical-Structure.4810311.html (accessed 02:56, Nov 29, 2023)
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) = -3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.61 (Adapted Stein & Brown method) Melting Pt (deg C): 291.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-020 (Modified Grain method) Subcooled liquid VP: 3.56E-017 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): 8.695e+005 log Kow used: -3.69 (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 : 7.82E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.618E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.69 (KowWin est) Log Kaw used: -22.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9208 (weeks ) Biowin4 (Primary Survey Model) : 3.9253 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5665 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9614 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): 4.75E-015 Pa (3.56E-017 mm Hg) Log Koa (Koawin est ): 18.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+008 Octanol/air (Koa) model: 1.57E+006 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 = 223.0043 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs 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 : 21.06 Log Koc: 1.323 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: -3.69 (estimated) Volatilization from Water: Henry LC: 7.82E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.587E+021 hours (6.613E+019 days) Half-Life from Model Lake : 1.732E+022 hours (7.215E+020 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 9.89e-007 1.15 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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