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N-(4-Acetylphenyl)-4-O-hexopyranosylhexopyranosylamine
CC(=O)c1ccc(cc1)NC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
InChI=1S/C20H29NO11/c1-8(24)9-2-4-10(5-3-9)21-19-16(28)15(27)18(12(7-23)30-19)32-20-17(29)14(26)13(25)11(6-22)31-20/h2-5,11-23,25-29H,6-7H2,1H3
BPHANHJMFQREFF-UHFFFAOYSA-N
CSID:3529292, http://www.chemspider.com/Chemical-Structure.3529292.html (accessed 14:08, Jun 16, 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) = -2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.68 (Adapted Stein & Brown method) Melting Pt (deg C): 307.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-021 (Modified Grain method) Subcooled liquid VP: 2.33E-018 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): 2.102e+005 log Kow used: -2.59 (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 : 2.52E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.544E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.59 (KowWin est) Log Kaw used: -23.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3709 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1202 (weeks ) Biowin4 (Primary Survey Model) : 3.9312 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6943 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3092 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): 3.11E-016 Pa (2.33E-018 mm Hg) Log Koa (Koawin est ): 21.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.66E+009 Octanol/air (Koa) model: 6.12E+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 = 297.1869 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.913 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: -2.59 (estimated) Volatilization from Water: Henry LC: 2.52E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.98E+022 hours (2.075E+021 days) Half-Life from Model Lake : 5.433E+023 hours (2.264E+022 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 5.41e-007 0.864 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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