- 5 of 5 defined stereocentres
(3S,4S,5S)-3-Amino-4,5-dihydroxy-6-({(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]-3-methylbutyl}amino)-6-oxohexanoic acid
CC(C)C[C@@H]([C@@H]1Cc2cccc(c2C(=O)O1)O)NC(=O)[C@H]([C@H]([C@H](CC(=O)O)N)O)O
InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/t11-,12-,14-,17-,18-/m0/s1
LOXFXXGTOVWWQV-YKRRISCLSA-N
CSID:170791, http://www.chemspider.com/Chemical-Structure.170791.html (accessed 07:27, Mar 29, 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) = 0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.53 (Adapted Stein & Brown method) Melting Pt (deg C): 340.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-022 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 3734 log Kow used: 0.40 (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 Esters-acid Phenols-acid Salicylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.669E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.40 (KowWin est) Log Kaw used: -20.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6443 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0377 (weeks ) Biowin4 (Primary Survey Model) : 4.3287 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3484 Biowin6 (MITI Non-Linear Model): 0.0729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1547 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): 1.97E-016 Pa (1.48E-018 mm Hg) Log Koa (Koawin est ): 21.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+010 Octanol/air (Koa) model: 4.85E+008 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 = 191.9369 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 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 : 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: 0.40 (estimated) Volatilization from Water: Henry LC: 3.11E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.879E+019 hours (1.616E+018 days) Half-Life from Model Lake : 4.231E+020 hours (1.763E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.00128 1.34 1000 Water 37.8 360 1000 Soil 62.2 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 585 hr
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