- 4 of 4 defined stereocentres
N-(8-Aminooctyl)adenosine
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NCCCCCCCCN
InChI=1S/C18H30N6O4/c19-7-5-3-1-2-4-6-8-20-16-13-17(22-10-21-16)24(11-23-13)18-15(27)14(26)12(9-25)28-18/h10-12,14-15,18,25-27H,1-9,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
AKXFYBGNMMFLTL-SCFUHWHPSA-N
CSID:169101, http://www.chemspider.com/Chemical-Structure.169101.html (accessed 06:57, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.05 (Adapted Stein & Brown method) Melting Pt (deg C): 278.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-019 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 3625 log Kow used: 1.13 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.591E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -23.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6087 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6882 (weeks-months) Biowin4 (Primary Survey Model) : 3.5921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4100 Biowin6 (MITI Non-Linear Model): 0.0202 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0774 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): 4.96E-014 Pa (3.72E-016 mm Hg) Log Koa (Koawin est ): 24.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.05E+007 Octanol/air (Koa) model: 4.43E+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 = 289.2102 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.628 Min 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 : 25.69 Log Koc: 1.410 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 = -0.476 (BCF = 0.3339) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 1.83E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.354E+021 hours (2.648E+020 days) Half-Life from Model Lake : 6.932E+022 hours (2.888E+021 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.09e-008 0.888 1000 Water 39 900 1000 Soil 60.9 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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