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N-(2-Amino-6-oxo-6,7-dihydro-3H-purin-8-yl)-N-(9H-fluoren-2-yl)acetamide
CC(=O)N(c1ccc-2c(c1)Cc3c2cccc3)c4[nH]c5c(n4)[nH]c(nc5=O)N
InChI=1S/C20H16N6O2/c1-10(27)26(20-22-16-17(24-20)23-19(21)25-18(16)28)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H4,21,22,23,24,25,28)
QTBDQHZMVUSJMS-UHFFFAOYSA-N
CSID:141498, http://www.chemspider.com/Chemical-Structure.141498.html (accessed 01:27, Apr 24, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.47 (Adapted Stein & Brown method) Melting Pt (deg C): 330.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-018 (Modified Grain method) Subcooled liquid VP: 6.85E-015 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): 139.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2605.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.471E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -17.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6013 Biowin2 (Non-Linear Model) : 0.2854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1122 (months ) Biowin4 (Primary Survey Model) : 3.3390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4306 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8133 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): 9.13E-013 Pa (6.85E-015 mm Hg) Log Koa (Koawin est ): 19.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+006 Octanol/air (Koa) model: 1.01E+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 = 224.0949 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 Hrs 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 : 4.602E+004 Log Koc: 4.663 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 = 0.663 (BCF = 4.603) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 3.5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.228E+016 hours (1.345E+015 days) Half-Life from Model Lake : 3.522E+017 hours (1.467E+016 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.000101 0.715 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.68e+003 hr
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