N-{4-[(2-Methyl-3-phenyl-5-propylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide
CCCc1cc(n2c(n1)c(c(n2)C)c3ccccc3)Nc4ccc(cc4)NC(=O)C
InChI=1S/C24H25N5O/c1-4-8-21-15-22(26-20-13-11-19(12-14-20)25-17(3)30)29-24(27-21)23(16(2)28-29)18-9-6-5-7-10-18/h5-7,9-15,26H,4,8H2,1-3H3,(H,25,30)
UBPSSQKSYYBZDU-UHFFFAOYSA-N
CSID:1433965, http://www.chemspider.com/Chemical-Structure.1433965.html (accessed 09:57, Mar 28, 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) = 4.98 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): 0.1722 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.239E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -16.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7712 Biowin2 (Non-Linear Model) : 0.7452 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9995 (months ) Biowin4 (Primary Survey Model) : 3.2362 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3892 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3724 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 ): 21.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 1.69E+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 = 282.7558 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.236 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 : 6.911E+004 Log Koc: 4.840 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 = 3.135 (BCF = 1364) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 3.39E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+015 hours (1.438E+014 days) Half-Life from Model Lake : 3.766E+016 hours (1.569E+015 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 1.13e-007 0.908 1000 Water 6.23 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 18.2 1.3e+004 0 Persistence Time: 3.48e+003 hr
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