N-[3-(3-Cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
CCN(c1cccc(c1)c2ccnc3n2ncc3C#N)C(=O)C
InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
HUNXMJYCHXQEGX-UHFFFAOYSA-N
CSID:5517, http://www.chemspider.com/Chemical-Structure.5517.html (accessed 12:03, Apr 18, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.09 (Adapted Stein & Brown method) Melting Pt (deg C): 212.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-010 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 344.7 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2238.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.450E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -14.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1193 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3878 (weeks-months) Biowin4 (Primary Survey Model) : 3.5474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1098 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5330 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): 3.85E-006 Pa (2.89E-008 mm Hg) Log Koa (Koawin est ): 15.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.779 Octanol/air (Koa) model: 832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7664 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.2 Log Koc: 2.188 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 = 0.432 (BCF = 2.704) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 2.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.803E+012 hours (2.001E+011 days) Half-Life from Model Lake : 5.24E+013 hours (2.183E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.08e-007 8.08 1000 Water 33.5 900 1000 Soil 66.5 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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