- Double-bond stereo
- 3 of 3 defined stereocentres
(3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamide
[H]/N=C(/CCNC(=O)C[C@@H](C[C@H]([C@@H](C)NC(=O)/C=C/C=C/C)O)N)\N
InChI=1S/C16H29N5O3/c1-3-4-5-6-15(23)21-11(2)13(22)9-12(17)10-16(24)20-8-7-14(18)19/h3-6,11-13,22H,7-10,17H2,1-2H3,(H3,18,19)(H,20,24)(H,21,23)/b4-3+,6-5+/t11-,12-,13-/m1/s1
HGBIYXQMCATWPJ-PXRNKZPESA-N
CSID:4948078, http://www.chemspider.com/Chemical-Structure.4948078.html (accessed 15:08, Mar 28, 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) = -4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.74 (Adapted Stein & Brown method) Melting Pt (deg C): 260.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-016 (Modified Grain method) Subcooled liquid VP: 1.2E-013 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: -4.25 (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 Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.425E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.25 (KowWin est) Log Kaw used: -22.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4272 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8234 (weeks ) Biowin4 (Primary Survey Model) : 4.2107 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2212 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1542 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): 1.6E-011 Pa (1.2E-013 mm Hg) Log Koa (Koawin est ): 18.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+005 Octanol/air (Koa) model: 2.96E+005 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 = 218.1447 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 933.2 Log Koc: 2.970 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: -4.25 (estimated) Volatilization from Water: Henry LC: 1.14E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.462E+020 hours (3.943E+019 days) Half-Life from Model Lake : 1.032E+022 hours (4.301E+020 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 3.55e-010 0.96 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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