- 4 of 4 defined stereocentres
9-(2-Deoxy-2-fluoro-beta-D-ribofuranosyl)-2-iodo-6-methoxy-9H-purine
COc1c2c(nc(n1)I)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F
InChI=1S/C11H12FIN4O4/c1-20-9-6-8(15-11(13)16-9)17(3-14-6)10-5(12)7(19)4(2-18)21-10/h3-5,7,10,18-19H,2H2,1H3/t4-,5-,7-,10-/m1/s1
RZNPNDVANHIBAN-QYYRPYCUSA-N
CSID:171064, http://www.chemspider.com/Chemical-Structure.171064.html (accessed 16:14, Apr 19, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.79 (Adapted Stein & Brown method) Melting Pt (deg C): 226.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-014 (Modified Grain method) Subcooled liquid VP: 7.26E-012 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): 588.2 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6842e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.652E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -16.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.828 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1043 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5010 (weeks-months) Biowin4 (Primary Survey Model) : 3.4552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2479 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0312 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): 9.68E-010 Pa (7.26E-012 mm Hg) Log Koa (Koawin est ): 16.828 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+003 Octanol/air (Koa) model: 1.65E+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 = 61.3199 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.093 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: 0.77 (estimated) Volatilization from Water: Henry LC: 2.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.541E+014 hours (2.309E+013 days) Half-Life from Model Lake : 6.044E+015 hours (2.519E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.2e-006 4.19 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0869 8.1e+003 0 Persistence Time: 1.02e+003 hr
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