N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide
CCc1c(nc2c(c(nn2c1Nc3ccc(cc3)NC(=O)C)C)c4ccccc4)C
InChI=1S/C24H25N5O/c1-5-21-15(2)25-24-22(18-9-7-6-8-10-18)16(3)28-29(24)23(21)27-20-13-11-19(12-14-20)26-17(4)30/h6-14,27H,5H2,1-4H3,(H,26,30)
QCFGOUOVPANQNN-UHFFFAOYSA-N
CSID:1486424, http://www.chemspider.com/Chemical-Structure.1486424.html (accessed 09:41, Apr 19, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.85 (Adapted Stein & Brown method) Melting Pt (deg C): 269.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-014 (Modified Grain method) Subcooled liquid VP: 1.98E-011 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): 0.2522 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.462E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -16.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8259 Biowin2 (Non-Linear Model) : 0.8390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9246 (months ) Biowin4 (Primary Survey Model) : 3.1677 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4054 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6748 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): 2.64E-009 Pa (1.98E-011 mm Hg) Log Koa (Koawin est ): 21.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 1.32E+009 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 = 281.5281 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.355 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 : 6.324E+004 Log Koc: 4.801 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 = 2.985 (BCF = 967.1) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.165E+015 hours (1.735E+014 days) Half-Life from Model Lake : 4.543E+016 hours (1.893E+015 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 9.86e-008 0.912 1000 Water 6.9 1.44e+003 1000 Soil 79.9 2.88e+003 1000 Sediment 13.2 1.3e+004 0 Persistence Time: 3.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight