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2-Amino-8-ethyl-4-methyl-6-(1H-pyrazol-5-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
CCn1c2c(cc(c1=O)c3ccn[nH]3)c(nc(n2)N)C
InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17)
RGHYDLZMTYDBDT-UHFFFAOYSA-N
CSID:17279963, http://www.chemspider.com/Chemical-Structure.17279963.html (accessed 23:23, Apr 29, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.11 (Adapted Stein & Brown method) Melting Pt (deg C): 217.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-010 (Modified Grain method) Subcooled liquid VP: 1.52E-008 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): 1769 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2669.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.714E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -13.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6499 Biowin2 (Non-Linear Model) : 0.6299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3378 (weeks-months) Biowin4 (Primary Survey Model) : 3.4863 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0091 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6993 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): 2.03E-006 Pa (1.52E-008 mm Hg) Log Koa (Koawin est ): 14.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48 Octanol/air (Koa) model: 224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.5477 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.8 Log Koc: 2.093 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 = 0.213 (BCF = 1.632) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 4.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.325E+012 hours (9.688E+010 days) Half-Life from Model Lake : 2.536E+013 hours (1.057E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.36e-007 0.546 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.09e+003 hr
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