Try beta.chemspider
N-(9-Pentofuranosyl-9H-purin-6-yl)-beta-alanine
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)NCCC(=O)O
InChI=1S/C13H17N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22-23H,1-3H2,(H,20,21)(H,14,15,16)
QMTQDSJWWLCMNM-UHFFFAOYSA-N
CSID:3025625, http://www.chemspider.com/Chemical-Structure.3025625.html (accessed 03:32, Jun 1, 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) = -1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.09 (Adapted Stein & Brown method) Melting Pt (deg C): 269.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-018 (Modified Grain method) Subcooled liquid VP: 1.54E-015 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): 7404 log Kow used: -1.09 (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: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.09 (KowWin est) Log Kaw used: -25.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5538 Biowin2 (Non-Linear Model) : 0.0411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1502 (weeks ) Biowin4 (Primary Survey Model) : 4.0140 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4255 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9310 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): 2.05E-013 Pa (1.54E-015 mm Hg) Log Koa (Koawin est ): 23.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+007 Octanol/air (Koa) model: 2.02E+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 = 250.4295 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 : 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: -1.09 (estimated) Volatilization from Water: Henry LC: 2.41E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.475E+023 hours (1.865E+022 days) Half-Life from Model Lake : 4.882E+024 hours (2.034E+023 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 6.18e-011 1.03 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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