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N-[2-(3-Phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(7H-purin-6-yl)-3-piperidinecarboxamide
c1ccc(cc1)c2nc(on2)CCNC(=O)C3CCCN(C3)c4c5c(nc[nH]5)ncn4
InChI=1S/C21H22N8O2/c30-21(22-9-8-16-27-18(28-31-16)14-5-2-1-3-6-14)15-7-4-10-29(11-15)20-17-19(24-12-23-17)25-13-26-20/h1-3,5-6,12-13,15H,4,7-11H2,(H,22,30)(H,23,24,25,26)
QGNWYBOGNSMXCN-UHFFFAOYSA-N
CSID:17481345, http://www.chemspider.com/Chemical-Structure.17481345.html (accessed 18:31, Apr 25, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.44 (Adapted Stein & Brown method) Melting Pt (deg C): 317.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-017 (Modified Grain method) Subcooled liquid VP: 3.46E-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): 65.66 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -20.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7360 Biowin2 (Non-Linear Model) : 0.4778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9126 (months ) Biowin4 (Primary Survey Model) : 3.0978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3484 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7929 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): 4.61E-012 Pa (3.46E-014 mm Hg) Log Koa (Koawin est ): 22.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+005 Octanol/air (Koa) model: 1.02E+010 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 = 271.4012 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.375 Min 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 : 4.646E+004 Log Koc: 4.667 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 = 0.701 (BCF = 5.024) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 3.89E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.079E+019 hours (1.283E+018 days) Half-Life from Model Lake : 3.359E+020 hours (1.399E+019 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 2e-008 0.946 1000 Water 27.2 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.73e+003 hr
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