- 9 of 9 defined stereocentres
(2R,3R,4R,5R)-2,3,6-Trihydroxy-5-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-N-(4-vinylbenzyl)hexanamide
C[C@H](CO)[C@H]([C@@H]([C@H](C(=O)NCc1ccc(cc1)C=C)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI=1S/C22H33NO10/c1-3-12-4-6-13(7-5-12)8-23-21(31)18(29)17(28)20(11(2)9-24)33-22-19(30)16(27)15(26)14(10-25)32-22/h3-7,11,14-20,22,24-30H,1,8-10H2,2H3,(H,23,31)/t11-,14-,15+,16+,17-,18-,19-,20-,22+/m1/s1
RPOKRGMOEWYIKB-ZFCLCKFASA-N
CSID:112111, http://www.chemspider.com/Chemical-Structure.112111.html (accessed 12:35, Mar 29, 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) = -2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 743.47 (Adapted Stein & Brown method) Melting Pt (deg C): 326.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-023 (Modified Grain method) Subcooled liquid VP: 9.38E-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): 1.362e+005 log Kow used: -2.46 (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 : 1.85E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.681E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.46 (KowWin est) Log Kaw used: -20.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1496 Biowin2 (Non-Linear Model) : 0.4926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2054 (weeks ) Biowin4 (Primary Survey Model) : 4.2596 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5215 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4203 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): 1.25E-017 Pa (9.38E-020 mm Hg) Log Koa (Koawin est ): 17.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+011 Octanol/air (Koa) model: 1.12E+005 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 = 166.5025 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.771 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 272.3 Log Koc: 2.435 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: -2.46 (estimated) Volatilization from Water: Henry LC: 1.85E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.872E+018 hours (2.863E+017 days) Half-Life from Model Lake : 7.497E+019 hours (3.124E+018 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 0.0669 1.38 1000 Water 42 360 1000 Soil 57.9 720 1000 Sediment 0.0768 3.24e+003 0 Persistence Time: 470 hr
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