- 4 of 4 defined stereocentres
7-(alpha-D-Ribofuranosyl)-1,7-dihydro-6H-purin-6-one
O=C3N\C=N/c2ncn([C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c23
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-8-5(14)9(18)12-2-11-8/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10+/m1/s1
MTBCDJLBNPJBFZ-CRKDRTNXSA-N
CSID:10558651, http://www.chemspider.com/Chemical-Structure.10558651.html (accessed 17:14, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.36 (Adapted Stein & Brown method) Melting Pt (deg C): 275.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-019 (Modified Grain method) Subcooled liquid VP: 5.39E-016 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): 3.441e+004 log Kow used: -1.84 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.487E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.84 (KowWin est) Log Kaw used: -19.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9588 Biowin2 (Non-Linear Model) : 0.8600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0234 (weeks ) Biowin4 (Primary Survey Model) : 4.0448 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6455 Biowin6 (MITI Non-Linear Model): 0.1788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 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): 7.19E-014 Pa (5.39E-016 mm Hg) Log Koa (Koawin est ): 17.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+007 Octanol/air (Koa) model: 2.15E+005 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 = 87.8179 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.462 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: -1.84 (estimated) Volatilization from Water: Henry LC: 4.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.373E+018 hours (9.89E+016 days) Half-Life from Model Lake : 2.589E+019 hours (1.079E+018 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 3.06e-005 2.92 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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