- 4 of 5 defined stereocentres
2-Amino-4-({2-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydro-2-furanyl]ethyl}sulfanyl)butanoic acid
O=C(O)C(N)CCSCC[C@H]3O[C@@H](n2cnc1c(ncnc12)N)[C@H](O)[C@@H]3O
InChI=1S/C15H22N6O5S/c16-7(15(24)25)1-3-27-4-2-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)/t7?,8-,10-,11-,14-/m1/s1
UBZSRBKNGKQUEE-HVMNINKTSA-N
CSID:8153775, http://www.chemspider.com/Chemical-Structure.8153775.html (accessed 12:14, 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) = -2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.30 (Adapted Stein & Brown method) Melting Pt (deg C): 338.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-021 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 282.6 log Kow used: -2.73 (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-acid Aromatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.154E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.73 (KowWin est) Log Kaw used: -28.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5207 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8840 (weeks ) Biowin4 (Primary Survey Model) : 3.8425 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1205 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8357 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): 8.16E-016 Pa (6.12E-018 mm Hg) Log Koa (Koawin est ): 25.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E+009 Octanol/air (Koa) model: 9.64E+012 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 = 294.8144 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.122 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 : 10 Log Koc: 1.000 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: -2.73 (estimated) Volatilization from Water: Henry LC: 1.16E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007E+027 hours (4.198E+025 days) Half-Life from Model Lake : 1.099E+028 hours (4.579E+026 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 1.16e-011 0.871 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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