- 15 of 15 defined stereocentres
4-O-(4,6-Dideoxy-4-{[(1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranose
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@@H]3C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO
InChI=1S/C19H35NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h5-30H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1
ARPGGXAVVRZVTA-BMECWYBISA-N
CSID:4449937, http://www.chemspider.com/Chemical-Structure.4449937.html (accessed 13:04, Oct 2, 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) = -6.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 765.70 (Adapted Stein & Brown method) Melting Pt (deg C): 336.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-024 (Modified Grain method) Subcooled liquid VP: 1.54E-020 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): 1e+006 log Kow used: -6.71 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.843E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.71 (KowWin est) Log Kaw used: -25.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2155 Biowin2 (Non-Linear Model) : 0.1318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.7244 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4559 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2225 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 2.0134 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): 2.05E-018 Pa (1.54E-020 mm Hg) Log Koa (Koawin est ): 19.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+012 Octanol/air (Koa) model: 3.59E+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 = 314.1738 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.512 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 : 12.37 Log Koc: 1.092 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: -6.71 (estimated) Volatilization from Water: Henry LC: 3.26E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.957E+024 hours (1.649E+023 days) Half-Life from Model Lake : 4.317E+025 hours (1.799E+024 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 1.92e-006 0.817 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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