- 7 of 7 defined stereocentres
(1R,4S)-4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-cyclopenten-1-yl methyl alpha-D-glucopyranosiduronate
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O[C@@H]2C[C@@H](C=C2)n3cnc4c3[nH]c(nc4=O)N)O)O)O
InChI=1S/C17H21N5O8/c1-28-16-11(25)9(23)10(24)12(30-16)15(27)29-7-3-2-6(4-7)22-5-19-8-13(22)20-17(18)21-14(8)26/h2-3,5-7,9-12,16,23-25H,4H2,1H3,(H3,18,20,21,26)/t6-,7+,9+,10+,11-,12+,16+/m1/s1
JJUQKQGYGMRGLQ-PGHQIFJOSA-N
CSID:116187, http://www.chemspider.com/Chemical-Structure.116187.html (accessed 22:58, 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) = -3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.67 (Adapted Stein & Brown method) Melting Pt (deg C): 312.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-022 (Modified Grain method) Subcooled liquid VP: 9.62E-019 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): 1e+006 log Kow used: -3.53 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.136E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.53 (KowWin est) Log Kaw used: -25.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.652 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5016 Biowin2 (Non-Linear Model) : 0.0810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8663 (weeks ) Biowin4 (Primary Survey Model) : 3.8347 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4147 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8607 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): 1.28E-016 Pa (9.62E-019 mm Hg) Log Koa (Koawin est ): 21.652 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34E+010 Octanol/air (Koa) model: 1.1E+009 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 = 231.6314 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.363 Hrs 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]: Total Kb for pH > 8 at 25 deg C : 3.038E-002 L/mol-sec Kb Half-Life at pH 8: 264.048 days Kb Half-Life at pH 7: 7.229 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.53 (estimated) Volatilization from Water: Henry LC: 1.61E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.483E+023 hours (3.118E+022 days) Half-Life from Model Lake : 8.163E+024 hours (3.401E+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 8.63e-008 0.611 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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