- 5 of 6 defined stereocentres
N-[1-(alpha-D-Galactopyranosyloxy)-2-hexadecanyl]acetamide
O=C(NC(CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO)CCCCCCCCCCCCCC)C
InChI=1S/C24H47NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25-18(2)27)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h19-24,26,28-30H,3-17H2,1-2H3,(H,25,27)/t19?,20-,21+,22+,23-,24+/m1/s1
LJKYKWYEAZIVCO-AZNBXHQOSA-N
CSID:9894289, http://www.chemspider.com/Chemical-Structure.9894289.html (accessed 11:54, Apr 19, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.14 (Adapted Stein & Brown method) Melting Pt (deg C): 283.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-019 (Modified Grain method) Subcooled liquid VP: 1.55E-016 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): 2.066 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.321E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -16.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.087 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) : 0.8665 Biowin6 (MITI Non-Linear Model): 0.4064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2291 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): 2.07E-014 Pa (1.55E-016 mm Hg) Log Koa (Koawin est ): 20.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+008 Octanol/air (Koa) model: 3E+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 = 127.1602 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 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 : 203.9 Log Koc: 2.309 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 = 1.811 (BCF = 64.64) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 3.64E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.456E+015 hours (1.44E+014 days) Half-Life from Model Lake : 3.77E+016 hours (1.571E+015 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.0526 2.02 1000 Water 18.6 360 1000 Soil 80.8 720 1000 Sediment 0.512 3.24e+003 0 Persistence Time: 662 hr
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