- 4 of 4 defined stereocentres
9-(beta-D-Ribofuranosyl)-9H-purine
c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
MRWXACSTFXYYMV-FDDDBJFASA-N
CSID:61656, http://www.chemspider.com/Chemical-Structure.61656.html (accessed 02:34, Dec 4, 2023)
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) = -1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.76 (Adapted Stein & Brown method) Melting Pt (deg C): 210.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-013 (Modified Grain method) MP (exp database): 181 deg C Subcooled liquid VP: 2.87E-011 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): 2.034e+004 log Kow used: -1.47 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+005 mg/L ( deg C) Exper. Ref: MERCK (1989) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 100000.00 Exper. Ref: MERCK (1989) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.114E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.47 (KowWin est) Log Kaw used: -16.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.3432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1130 (weeks ) Biowin4 (Primary Survey Model) : 3.8624 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5705 Biowin6 (MITI Non-Linear Model): 0.1710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8746 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): 3.83E-009 Pa (2.87E-011 mm Hg) Log Koa (Koawin est ): 15.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 784 Octanol/air (Koa) model: 646 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 = 74.3639 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.726 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: -1.47 (estimated) Volatilization from Water: Henry LC: 3.15E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.952E+015 hours (1.23E+014 days) Half-Life from Model Lake : 3.22E+016 hours (1.342E+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 1.44e-007 3.45 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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