- 3 of 4 defined stereocentres
(4ξ)-Inosine
O=C3/N=C\Nc1c3ncn1[C@@H]2OC([C@@H](O)[C@H]2O)CO CopyCopied
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4?,6-,7-,10-/m1/s1 CopyCopied
UGQMRVRMYYASKQ-OEHVQMIYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.23 (Adapted Stein & Brown method) Melting Pt (deg C): 244.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-016 (Modified Grain method) Subcooled liquid VP: 9.56E-014 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: -3.88 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.391E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.88 (KowWin est) Log Kaw used: -16.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7487 Biowin2 (Non-Linear Model) : 0.2940 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0777 (weeks ) Biowin4 (Primary Survey Model) : 3.8394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5231 Biowin6 (MITI Non-Linear Model): 0.0654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2398 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.27E-011 Pa (9.56E-014 mm Hg) Log Koa (Koawin est ): 13.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E+005 Octanol/air (Koa) model: 3.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.0941 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -3.88 (estimated) Volatilization from Water: Henry LC: 2.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.646E+015 hours (1.519E+014 days) Half-Life from Model Lake : 3.977E+016 hours (1.657E+015 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 9.45e-005 1.13 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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