- Double-bond stereo
- 2 of 2 defined stereocentres
(2E,4E)-6-{[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]amino}-6-oxo-2,4-hexadienoic acid
O=C(\C=C\C=C\C(=O)O)NC[C@H](O)C[C@@H](N)CC(=O)NCCC(=[N@H])N
InChI=1S/C15H25N5O5/c16-10(8-14(23)19-6-5-12(17)18)7-11(21)9-20-13(22)3-1-2-4-15(24)25/h1-4,10-11,21H,5-9,16H2,(H3,17,18)(H,19,23)(H,20,22)(H,24,25)/b3-1+,4-2+/t10-,11-/m1/s1
NOUJQUZKCVHTIZ-HWJHHENGSA-N
CSID:8581353, http://www.chemspider.com/Chemical-Structure.8581353.html (accessed 15:40, 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) = -5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.50 (Adapted Stein & Brown method) Melting Pt (deg C): 336.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-020 (Modified Grain method) Subcooled liquid VP: 7.8E-017 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): 1e+006 log Kow used: -5.90 (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 Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.90 (KowWin est) Log Kaw used: -27.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3839 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8544 (weeks ) Biowin4 (Primary Survey Model) : 4.3041 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4542 Biowin6 (MITI Non-Linear Model): 0.1144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2987 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): 1.04E-014 Pa (7.8E-017 mm Hg) Log Koa (Koawin est ): 22.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+008 Octanol/air (Koa) model: 2.94E+009 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 = 180.9831 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 28.54 Log Koc: 1.455 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: -5.90 (estimated) Volatilization from Water: Henry LC: 2.57E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.295E+026 hours (1.789E+025 days) Half-Life from Model Lake : 4.685E+027 hours (1.952E+026 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 1.99e-012 1.36 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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