- 4 of 4 defined stereocentres
5'-S-(2-Aminoethyl)-N-(4-nitrobenzyl)-5'-thioadenosine
c1cc(ccc1CNc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCCN)O)O)[N+](=O)[O-]
InChI=1S/C19H23N7O5S/c20-5-6-32-8-13-15(27)16(28)19(31-13)25-10-24-14-17(22-9-23-18(14)25)21-7-11-1-3-12(4-2-11)26(29)30/h1-4,9-10,13,15-16,19,27-28H,5-8,20H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1
OAFPVFZXWPVEBS-NVQRDWNXSA-N
CSID:144054, http://www.chemspider.com/Chemical-Structure.144054.html (accessed 19:53, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.67 (Adapted Stein & Brown method) Melting Pt (deg C): 311.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-021 (Modified Grain method) Subcooled liquid VP: 6.94E-018 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): 311.8 log Kow used: -0.10 (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 : 3.10E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.238E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -27.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1130 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2105 (months ) Biowin4 (Primary Survey Model) : 3.2576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4574 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1856 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): 9.25E-016 Pa (6.94E-018 mm Hg) Log Koa (Koawin est ): 27.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E+009 Octanol/air (Koa) model: 1.54E+015 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 = 294.8004 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.123 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 55.83 Log Koc: 1.747 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: -0.10 (estimated) Volatilization from Water: Henry LC: 3.1E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+026 hours (1.691E+025 days) Half-Life from Model Lake : 4.426E+027 hours (1.844E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.12e-011 0.871 1000 Water 48.9 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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