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- 5 of 5 defined stereocentres
2-(alpha-D-Glucopyranosyloxy)-N-hexadecylacetamide
O=C(NCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20(27)18-31-24-23(30)22(29)21(28)19(17-26)32-24/h19,21-24,26,28-30H,2-18H2,1H3,(H,25,27)/t19-,21-,22+,23-,24+/m1/s1
ASWVCSRGDWFHPC-ZXGKGEBGSA-N
CSID:9180246, http://www.chemspider.com/Chemical-Structure.9180246.html (accessed 13:56, Jun 14, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.14 (Adapted Stein & Brown method) Melting Pt (deg C): 286.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-019 (Modified Grain method) Subcooled liquid VP: 8.87E-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): 0.6857 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8355.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.921E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -15.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7865 Biowin2 (Non-Linear Model) : 0.1979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0457 (weeks ) Biowin4 (Primary Survey Model) : 4.1545 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0156 Biowin6 (MITI Non-Linear Model): 0.6365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5265 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): 1.18E-014 Pa (8.87E-017 mm Hg) Log Koa (Koawin est ): 19.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+008 Octanol/air (Koa) model: 1.54E+007 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 = 96.2047 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.334 Hrs 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 : 232.2 Log Koc: 2.366 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 = 2.242 (BCF = 174.7) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 2.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.876E+014 hours (2.032E+013 days) Half-Life from Model Lake : 5.319E+015 hours (2.216E+014 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.179 2.67 1000 Water 21.5 360 1000 Soil 76.4 720 1000 Sediment 1.86 3.24e+003 0 Persistence Time: 540 hr
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