Try beta.chemspider
- 4 of 4 defined stereocentres
2,6-Dimethoxy-9-(beta-D-ribofuranosyl)-9H-purine
n2c1c(nc(OC)nc1OC)n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO
InChI=1S/C12H16N4O6/c1-20-10-6-9(14-12(15-10)21-2)16(4-13-6)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7-,8-,11-/m1/s1
GPIAHWGIJWPJHB-IOSLPCCCSA-N
CSID:9326199, http://www.chemspider.com/Chemical-Structure.9326199.html (accessed 14:57, May 21, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.06 (Adapted Stein & Brown method) Melting Pt (deg C): 232.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-015 (Modified Grain method) Subcooled liquid VP: 7.79E-013 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): 470.5 log Kow used: 0.04 (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 : 9.16E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.000E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -17.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9915 Biowin2 (Non-Linear Model) : 0.9523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8641 (weeks ) Biowin4 (Primary Survey Model) : 3.9300 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7667 Biowin6 (MITI Non-Linear Model): 0.2956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2624 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): 1.04E-010 Pa (7.79E-013 mm Hg) Log Koa (Koawin est ): 17.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E+004 Octanol/air (Koa) model: 7.19E+004 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 = 240.0231 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 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: 0.04 (estimated) Volatilization from Water: Henry LC: 9.16E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+016 hours (4.706E+014 days) Half-Life from Model Lake : 1.232E+017 hours (5.134E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.76e-006 1.07 1000 Water 38.4 360 1000 Soil 61.5 720 1000 Sediment 0.071 3.24e+003 0 Persistence Time: 583 hr
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