Try beta.chemspider
- 6 of 6 defined stereocentres
(4S)-4-Amino-5-{[(2S,3R,4R,5S)-6-{[(1S)-2-carboxy-1-phenylethyl]amino}-1,3,4,5-tetrahydroxy-6-oxo-2-hexanyl]amino}-5-oxopentanoic acid
O=C(O)CC[C@H](N)C(=O)N[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)C(=O)N[C@H](c1ccccc1)CC(=O)O
InChI=1S/C20H29N3O10/c21-11(6-7-14(25)26)19(32)23-13(9-24)16(29)17(30)18(31)20(33)22-12(8-15(27)28)10-4-2-1-3-5-10/h1-5,11-13,16-18,24,29-31H,6-9,21H2,(H,22,33)(H,23,32)(H,25,26)(H,27,28)/t11-,12-,13-,16+,17+,18-/m0/s1
PEKGINNTCKVMHY-VUVADPDNSA-N
CSID:9060465, http://www.chemspider.com/Chemical-Structure.9060465.html (accessed 11:12, 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) = -3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 867.99 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-028 (Modified Grain method) Subcooled liquid VP: 3.4E-024 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): 6.638e+004 log Kow used: -3.62 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.187E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.62 (KowWin est) Log Kaw used: -27.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 2.0056 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4644 (days-weeks ) Biowin4 (Primary Survey Model) : 4.9155 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5786 Biowin6 (MITI Non-Linear Model): 0.2262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1690 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): 4.53E-022 Pa (3.4E-024 mm Hg) Log Koa (Koawin est ): 23.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.62E+015 Octanol/air (Koa) model: 2.19E+011 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 = 136.0192 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 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 : 116.1 Log Koc: 2.065 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: -3.62 (estimated) Volatilization from Water: Henry LC: 6.59E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+026 hours (8.038E+024 days) Half-Life from Model Lake : 2.104E+027 hours (8.769E+025 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 0.000193 1.89 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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