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N,N'-7H-Purine-2,6-diyldibenzamide
c1ccc(cc1)C(=O)Nc2c3c(nc[nH]3)nc(n2)NC(=O)c4ccccc4
InChI=1S/C19H14N6O2/c26-17(12-7-3-1-4-8-12)22-16-14-15(21-11-20-14)23-19(24-16)25-18(27)13-9-5-2-6-10-13/h1-11H,(H3,20,21,22,23,24,25,26,27)
OGTOITXPCGGWSB-UHFFFAOYSA-N
CSID:454737, http://www.chemspider.com/Chemical-Structure.454737.html (accessed 06:34, Jun 17, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.51 (Adapted Stein & Brown method) Melting Pt (deg C): 319.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-017 (Modified Grain method) Subcooled liquid VP: 2.86E-014 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): 76.47 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.509E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -14.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2534 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3428 (weeks-months) Biowin4 (Primary Survey Model) : 3.7513 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0103 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9130 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): 3.81E-012 Pa (2.86E-014 mm Hg) Log Koa (Koawin est ): 16.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E+005 Octanol/air (Koa) model: 1.58E+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 = 123.4779 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.039 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 : 2060 Log Koc: 3.314 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 = 0.975 (BCF = 9.445) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 5.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.931E+013 hours (8.045E+011 days) Half-Life from Model Lake : 2.106E+014 hours (8.777E+012 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 0.029 2.08 1000 Water 21.9 900 1000 Soil 78 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.27e+003 hr
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