Try beta.chemspider
- 5 of 5 defined stereocentres
N-{6-[(5R,6R,7S,8R,8aS)-6,7,8-Trihydroxy-5-(hydroxymethyl)-2,3-dioxohexahydroimidazo[1,2-a]pyridin-1(5H)-yl]hexyl}acetamide
O=C1C(=O)N([C@H]2N1[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)CCCCCCNC(=O)C
InChI=1S/C16H27N3O7/c1-9(21)17-6-4-2-3-5-7-18-14-13(24)12(23)11(22)10(8-20)19(14)16(26)15(18)25/h10-14,20,22-24H,2-8H2,1H3,(H,17,21)/t10-,11-,12+,13+,14+/m1/s1
BKLLSCNAKOMECS-DGTMBMJNSA-N
CSID:9885235, http://www.chemspider.com/Chemical-Structure.9885235.html (accessed 14:30, May 11, 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) = -3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.93 (Adapted Stein & Brown method) Melting Pt (deg C): 299.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-021 (Modified Grain method) Subcooled liquid VP: 8.93E-018 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): 1.896e+005 log Kow used: -3.44 (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 : 1.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.977E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.44 (KowWin est) Log Kaw used: -20.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8351 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8512 (weeks ) Biowin4 (Primary Survey Model) : 4.4431 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0342 Biowin6 (MITI Non-Linear Model): 0.6897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0369 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): 1.19E-015 Pa (8.93E-018 mm Hg) Log Koa (Koawin est ): 16.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+009 Octanol/air (Koa) model: 1.66E+004 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 = 114.7785 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 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 : 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: -3.44 (estimated) Volatilization from Water: Henry LC: 1.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.636E+018 hours (3.599E+017 days) Half-Life from Model Lake : 9.422E+019 hours (3.926E+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 0.000694 2.24 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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