- 8 of 8 defined stereocentres
(2S)-N-{[(2R,3R,4S,6S)-3,4-Dihydroxy-6-(hydroxymethyl)-5,5-dimethyltetrahydro-2H-pyran-2-yl]methyl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2H-pyran-2-yl]acetamide (non-pr eferred name)
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)NC[C@@H]2[C@@H]([C@H](C([C@H](O2)CO)(C)C)O)O)O)OC)C
InChI=1S/C20H35NO8/c1-10-7-20(27-6,29-12(3)11(10)2)17(25)18(26)21-8-13-15(23)16(24)19(4,5)14(9-22)28-13/h11-17,22-25H,1,7-9H2,2-6H3,(H,21,26)/t11-,12-,13-,14-,15+,16-,17-,20-/m1/s1
DCZMMILMODFEMS-AUYDAGNDSA-N
CSID:8177618, http://www.chemspider.com/Chemical-Structure.8177618.html (accessed 02:10, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.77 (Adapted Stein & Brown method) Melting Pt (deg C): 260.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-017 (Modified Grain method) Subcooled liquid VP: 7E-015 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): 5815 log Kow used: -0.45 (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 : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.757E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0161 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4120 (weeks-months) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5379 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1830 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.33E-013 Pa (7E-015 mm Hg) Log Koa (Koawin est ): 15.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+006 Octanol/air (Koa) model: 1.24E+003 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 = 162.0770 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 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: -0.45 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.996E+014 hours (2.915E+013 days) Half-Life from Model Lake : 7.632E+015 hours (3.18E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00515 1.48 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 949 hr
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