N-[3-(4-Morpholinyl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
c1ccc(cc1)c2cc(n3c(n2)c(cn3)C(=O)NCCCN4CCOCC4)c5ccccc5
InChI=1S/C26H27N5O2/c32-26(27-12-7-13-30-14-16-33-17-15-30)22-19-28-31-24(21-10-5-2-6-11-21)18-23(29-25(22)31)20-8-3-1-4-9-20/h1-6,8-11,18-19H,7,12-17H2,(H,27,32)
JTRXWCLQFAZHGP-UHFFFAOYSA-N
CSID:1718540, http://www.chemspider.com/Chemical-Structure.1718540.html (accessed 08:17, Mar 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.29 (Adapted Stein & Brown method) Melting Pt (deg C): 294.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-016 (Modified Grain method) Subcooled liquid VP: 8.11E-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): 2.691 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 526.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -19.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4511 Biowin2 (Non-Linear Model) : 0.0676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9498 (months ) Biowin4 (Primary Survey Model) : 3.1282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2324 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1748 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): 1.08E-010 Pa (8.11E-013 mm Hg) Log Koa (Koawin est ): 23.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+004 Octanol/air (Koa) model: 3.82E+010 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 = 197.5960 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs 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 : 2.485E+004 Log Koc: 4.395 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 = 1.822 (BCF = 66.31) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 2.93E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.199E+018 hours (1.75E+017 days) Half-Life from Model Lake : 4.581E+019 hours (1.909E+018 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 3.44e-009 1.3 1000 Water 9.72 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.469 1.3e+004 0 Persistence Time: 2.77e+003 hr
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