Try beta.chemspider
2-Amino-8-(9H-fluoren-2-ylamino)-3,7-dihydro-6H-purin-6-onato
c1ccc-2c(c1)Cc3c2ccc(c3)Nc4[nH]c5c(n4)[nH]c(nc5=O)N
InChI=1S/C18H14N6O/c19-17-22-15-14(16(25)24-17)21-18(23-15)20-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H5,19,20,21,22,23,24,25)
XFLKJEFDRUGBPK-UHFFFAOYSA-N
CSID:140824, http://www.chemspider.com/Chemical-Structure.140824.html (accessed 14:19, Apr 26, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.24 (Adapted Stein & Brown method) Melting Pt (deg C): 303.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-016 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 262.1 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8467.8 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 : 7.31E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.051E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -19.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1774 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1244 (months ) Biowin4 (Primary Survey Model) : 3.0858 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5903 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4436 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): 3.17E-011 Pa (2.38E-013 mm Hg) Log Koa (Koawin est ): 21.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+004 Octanol/air (Koa) model: 4.62E+008 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 = 223.9929 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 : 5.789E+004 Log Koc: 4.763 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 = 0.645 (BCF = 4.414) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 7.31E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.456E+018 hours (6.066E+016 days) Half-Life from Model Lake : 1.588E+019 hours (6.617E+017 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 5.16e-008 0.715 1000 Water 28.9 1.44e+003 1000 Soil 71 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.67e+003 hr
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