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3-Methoxyphenyl 2-acetamido-2-deoxyhexopyranoside
CC(=O)NC1C(C(C(OC1Oc2cccc(c2)OC)CO)O)O
InChI=1S/C15H21NO7/c1-8(18)16-12-14(20)13(19)11(7-17)23-15(12)22-10-5-3-4-9(6-10)21-2/h3-6,11-15,17,19-20H,7H2,1-2H3,(H,16,18)
QBEQPOXXRDGNSS-UHFFFAOYSA-N
CSID:2699433, http://www.chemspider.com/Chemical-Structure.2699433.html (accessed 12:28, May 11, 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) = -0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.58 (Adapted Stein & Brown method) Melting Pt (deg C): 231.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-015 (Modified Grain method) Subcooled liquid VP: 8.73E-013 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): 9807 log Kow used: -0.07 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.07 (KowWin est) Log Kaw used: -19.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1945 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7766 (weeks ) Biowin4 (Primary Survey Model) : 4.1137 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8856 Biowin6 (MITI Non-Linear Model): 0.4536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4477 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): 1.16E-010 Pa (8.73E-013 mm Hg) Log Koa (Koawin est ): 19.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+004 Octanol/air (Koa) model: 8.24E+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 = 270.0884 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.513 Min Ozone Reaction: No Ozone Reaction Estimation 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: -0.07 (estimated) Volatilization from Water: Henry LC: 6.2E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.709E+018 hours (7.119E+016 days) Half-Life from Model Lake : 1.864E+019 hours (7.766E+017 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 2.27e-008 0.95 1000 Water 38.5 360 1000 Soil 61.4 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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