Try beta.chemspider
- 4 of 4 defined stereocentres
6-(4-Fluorophenyl)-9-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-9H-purin-2-amine
Fc1ccc(cc1)c4nc(nc2c4ncn2[C@@H]3O[C@@H]([C@@H](OC(=O)C)[C@H]3OC(=O)C)COC(=O)C)N
InChI=1S/C22H22FN5O7/c1-10(29)32-8-15-18(33-11(2)30)19(34-12(3)31)21(35-15)28-9-25-17-16(26-22(24)27-20(17)28)13-4-6-14(23)7-5-13/h4-7,9,15,18-19,21H,8H2,1-3H3,(H2,24,26,27)/t15-,18-,19-,21-/m1/s1
POCMUPSCTMYPHC-OBZYLPMUSA-N
CSID:9013967, http://www.chemspider.com/Chemical-Structure.9013967.html (accessed 22:48, Jun 3, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.41 (Adapted Stein & Brown method) Melting Pt (deg C): 278.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-015 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 16.69 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2173.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.76E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.670E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -18.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3531 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9920 (months ) Biowin4 (Primary Survey Model) : 3.7267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2959 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2845 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): 8.05E-010 Pa (6.04E-012 mm Hg) Log Koa (Koawin est ): 20.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+003 Octanol/air (Koa) model: 6.3E+007 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 = 230.4944 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 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 : 4527 Log Koc: 3.656 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.449E-001 L/mol-sec Kb Half-Life at pH 8: 18.033 days Kb Half-Life at pH 7: 180.328 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.844 (BCF = 6.989) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 9.76E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.324E+017 hours (5.518E+015 days) Half-Life from Model Lake : 1.445E+018 hours (6.02E+016 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 2.04e-008 1.11 1000 Water 22.9 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.9e+003 hr
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