- 6 of 6 defined stereocentres
(2S,3R)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
C[C@H]([C@@H](C(=O)O)NC(=O)Nc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI=1S/C16H22N6O8S/c1-5(24)7(14(27)28)18-15(29)19-11-8-12(21-16(20-11)31-2)22(4-17-8)13-10(26)9(25)6(3-23)30-13/h4-7,9-10,13,23-26H,3H2,1-2H3,(H,27,28)(H2,18,19,20,21,29)/t5-,6-,7+,9-,10-,13-/m1/s1
MMNYGKPAZBIRKN-DWVDDHQFSA-N
CSID:164814, http://www.chemspider.com/Chemical-Structure.164814.html (accessed 10:37, 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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 790.42 (Adapted Stein & Brown method) Melting Pt (deg C): 348.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-025 (Modified Grain method) Subcooled liquid VP: 2.05E-021 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): 557.7 log Kow used: -1.10 (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: Neutral Organics-acid Ureas(substituted)-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.521E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -28.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8895 Biowin2 (Non-Linear Model) : 0.1399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1819 (weeks ) Biowin4 (Primary Survey Model) : 4.0799 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1823 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8942 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): 2.73E-019 Pa (2.05E-021 mm Hg) Log Koa (Koawin est ): 27.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+013 Octanol/air (Koa) model: 1.7E+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 = 256.9412 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.972 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 : 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: -1.10 (estimated) Volatilization from Water: Henry LC: 2.8E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.477E+027 hours (1.865E+026 days) Half-Life from Model Lake : 4.884E+028 hours (2.035E+027 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 9.02e-009 0.999 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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