- 3 of 3 defined stereocentres
(3S,6S,13R)-6-(4-Aminobutyl)-3-isobutyl-13-nonyl-1,4,7,10-tetraazacyclotridecane-2,5,8,11-tetrone
O=C1N[C@@H](CC(=O)NCC(=O)N[C@H](C(=O)N[C@H]1CC(C)C)CCCCN)CCCCCCCCC
InChI=1S/C26H49N5O4/c1-4-5-6-7-8-9-10-13-20-17-23(32)28-18-24(33)30-21(14-11-12-15-27)25(34)31-22(16-19(2)3)26(35)29-20/h19-22H,4-18,27H2,1-3H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,22+/m1/s1
NYLNGJMBVNJETD-FSSWDIPSSA-N
CSID:8705679, http://www.chemspider.com/Chemical-Structure.8705679.html (accessed 05:17, Apr 20, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 850.46 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-021 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1.756 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.695E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -20.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6144 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2097 (months ) Biowin4 (Primary Survey Model) : 4.2666 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4470 Biowin6 (MITI Non-Linear Model): 0.0522 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7642 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): 1.79E-015 Pa (1.34E-017 mm Hg) Log Koa (Koawin est ): 23.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+009 Octanol/air (Koa) model: 1.15E+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 = 135.9633 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 : 1.958E+007 Log Koc: 7.292 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 = 1.679 (BCF = 47.7) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 6.42E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+019 hours (8.46E+017 days) Half-Life from Model Lake : 2.215E+020 hours (9.229E+018 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 6.8e-005 1.89 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.71e+003 hr
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