5-(4-Ethoxyphenyl)-N-(2-hydroxy-5-methylphenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CCOc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)Nc4cc(ccc4O)C)C
InChI=1S/C23H22N4O3/c1-4-30-17-8-6-16(7-9-17)18-12-15(3)27-22(24-18)13-20(26-27)23(29)25-19-11-14(2)5-10-21(19)28/h5-13,28H,4H2,1-3H3,(H,25,29)
IPHQOHVTPDRZET-UHFFFAOYSA-N
CSID:2159154, http://www.chemspider.com/Chemical-Structure.2159154.html (accessed 09:22, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.45 (Adapted Stein & Brown method) Melting Pt (deg C): 275.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-016 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 0.08229 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053585 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.261E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -19.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1232 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1041 (months ) Biowin4 (Primary Survey Model) : 3.4523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1076 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1291 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): 7.57E-011 Pa (5.68E-013 mm Hg) Log Koa (Koawin est ): 24.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96E+004 Octanol/air (Koa) model: 8.07E+011 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 = 88.7356 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.446 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5639 Log Koc: 3.751 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 = 3.407 (BCF = 2555) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.59E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.387E+017 hours (3.078E+016 days) Half-Life from Model Lake : 8.059E+018 hours (3.358E+017 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 1.66e-008 2.89 1000 Water 4.77 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.98e+003 hr
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