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- 3 of 6 defined stereocentres
Methyl (2xi,5S)-5-[(1R)-1-{[(4-ethyl-1-piperidinyl)carbonyl]amino}-2-hydroxy-2-methylpropyl]-1-thio-D-erythro-pentopyranoside
O=C(N1CCC(CC)CC1)NC([C@@H]2OC(SC)C(O)[C@H](O)[C@@H]2O)C(O)(C)C
InChI=1S/C18H34N2O6S/c1-5-10-6-8-20(9-7-10)17(24)19-15(18(2,3)25)14-12(22)11(21)13(23)16(26-14)27-4/h10-16,21-23,25H,5-9H2,1-4H3,(H,19,24)/t11-,12+,13?,14-,15?,16?/m1/s1
QUUHFCSKWGWQEB-CHDGDJRFSA-N
CSID:9375669, http://www.chemspider.com/Chemical-Structure.9375669.html (accessed 19:58, Apr 23, 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) = -0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.99 (Adapted Stein & Brown method) Melting Pt (deg C): 252.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-017 (Modified Grain method) Subcooled liquid VP: 2.81E-014 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): 812.6 log Kow used: -0.91 (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 Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.194E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.91 (KowWin est) Log Kaw used: -19.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4989 Biowin2 (Non-Linear Model) : 0.0103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5599 (weeks-months) Biowin4 (Primary Survey Model) : 3.4864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2091 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0586 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): 3.75E-012 Pa (2.81E-014 mm Hg) Log Koa (Koawin est ): 18.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+005 Octanol/air (Koa) model: 1.17E+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 = 222.9609 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 52.79 Log Koc: 1.723 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: -0.91 (estimated) Volatilization from Water: Henry LC: 6.32E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.868E+018 hours (7.783E+016 days) Half-Life from Model Lake : 2.038E+019 hours (8.49E+017 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 4.78e-007 1.15 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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