Try beta.chemspider
- 4 of 4 defined stereocentres
(2S)-2-Amino-4-({[(2S,4R,5R)-5-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-4-hydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid
c1cnc(c2c1n(cn2)[C@H]3[C@@H](C[C@H](O3)CSCC[C@@H](C(=O)O)N)O)N
InChI=1S/C15H21N5O4S/c16-9(15(22)23)2-4-25-6-8-5-11(21)14(24-8)20-7-19-12-10(20)1-3-18-13(12)17/h1,3,7-9,11,14,21H,2,4-6,16H2,(H2,17,18)(H,22,23)/t8-,9-,11+,14+/m0/s1
QJGGZPIWCXHXGB-HFAYUQKSSA-N
CSID:169057, http://www.chemspider.com/Chemical-Structure.169057.html (accessed 01:56, Apr 27, 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) = -1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.92 (Adapted Stein & Brown method) Melting Pt (deg C): 330.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-019 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 694.3 log Kow used: -1.43 (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-acid Aromatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.456E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.43 (KowWin est) Log Kaw used: -26.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3768 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7926 (weeks ) Biowin4 (Primary Survey Model) : 3.7578 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0177 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4220 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): 2.44E-013 Pa (1.83E-015 mm Hg) Log Koa (Koawin est ): 25.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+007 Octanol/air (Koa) model: 3.86E+012 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 = 287.5912 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.778 Min 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 : 23.1 Log Koc: 1.364 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: -1.43 (estimated) Volatilization from Water: Henry LC: 5.77E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.945E+025 hours (8.104E+023 days) Half-Life from Model Lake : 2.122E+026 hours (8.841E+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 1.83e-012 0.893 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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