- 4 of 4 defined stereocentres
(3S,6S,11S,14S)-6,14-Diamino-3,11-diisobutyl-1,4,9,12-tetraazacyclohexadecane-2,5,10,13-tetrone
O=C1NCC[C@H](N)C(=O)N[C@H](C(=O)NCC[C@@H](C(=O)N[C@H]1CC(C)C)N)CC(C)C
InChI=1S/C20H38N6O4/c1-11(2)9-15-19(29)23-7-5-14(22)18(28)26-16(10-12(3)4)20(30)24-8-6-13(21)17(27)25-15/h11-16H,5-10,21-22H2,1-4H3,(H,23,29)(H,24,30)(H,25,27)(H,26,28)/t13-,14-,15-,16-/m0/s1
YDWRMWTVFMTAJO-VGWMRTNUSA-N
CSID:9559709, http://www.chemspider.com/Chemical-Structure.9559709.html (accessed 14:47, 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) = -2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.43 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-020 (Modified Grain method) Subcooled liquid VP: 2.47E-016 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): 1.622e+004 log Kow used: -2.58 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.668E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.58 (KowWin est) Log Kaw used: -24.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6927 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0886 (months ) Biowin4 (Primary Survey Model) : 4.1406 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1440 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0011 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): 3.29E-014 Pa (2.47E-016 mm Hg) Log Koa (Koawin est ): 21.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E+007 Octanol/air (Koa) model: 6.55E+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 = 144.7461 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 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 : 5.045E+005 Log Koc: 5.703 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: -2.58 (estimated) Volatilization from Water: Henry LC: 2.41E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.017E+022 hours (2.091E+021 days) Half-Life from Model Lake : 5.474E+023 hours (2.281E+022 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 3.22e-009 1.77 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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