6-[6-Amino-2-(methylamino)-9H-purin-9-yl]-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
O=P3(OCC4OC(n1c2nc(nc(N)c2nc1)NC)C(OC)C4O3)O
InChI=1S/C12H17N6O6P/c1-14-12-16-9(13)6-10(17-12)18(4-15-6)11-8(21-2)7-5(23-11)3-22-25(19,20)24-7/h4-5,7-8,11H,3H2,1-2H3,(H,19,20)(H3,13,14,16,17)
FUSMFVWQAGRYSM-UHFFFAOYSA-N
CSID:8174920, http://www.chemspider.com/Chemical-Structure.8174920.html (accessed 00:50, Apr 20, 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) = -1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 2099 log Kow used: -1.14 (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: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.58E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.154E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.14 (KowWin est) Log Kaw used: -22.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5919 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0892 (months ) Biowin4 (Primary Survey Model) : 3.0744 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6293 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4508 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 21.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.69E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.5252 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.971 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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: -1.14 (estimated) Volatilization from Water: Henry LC: 2.58E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.379E+021 hours (1.824E+020 days) Half-Life from Model Lake : 4.777E+022 hours (1.99E+021 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 3.44e-015 0.866 1000 Water 49.5 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight