Try beta.chemspider
(4-Methyl-1-piperazinyl)[5-(1-naphthyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CN1CCN(CC1)C(=O)c2cnn3c2nc(cc3C(F)(F)F)c4cccc5c4cccc5
InChI=1S/C23H20F3N5O/c1-29-9-11-30(12-10-29)22(32)18-14-27-31-20(23(24,25)26)13-19(28-21(18)31)17-8-4-6-15-5-2-3-7-16(15)17/h2-8,13-14H,9-12H2,1H3
DRGUAGOPRJAHCA-UHFFFAOYSA-N
CSID:3958947, http://www.chemspider.com/Chemical-Structure.3958947.html (accessed 19:02, Jul 6, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.84 (Adapted Stein & Brown method) Melting Pt (deg C): 245.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-012 (Modified Grain method) Subcooled liquid VP: 4.22E-010 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): 0.4018 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.461E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -16.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0228 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4061 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3480 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2251 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): 5.63E-008 Pa (4.22E-010 mm Hg) Log Koa (Koawin est ): 19.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.3 Octanol/air (Koa) model: 1.59E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.9133 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.737 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 : 1.05E+005 Log Koc: 5.021 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 = 1.577 (BCF = 37.78) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 3.45E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.557E+015 hours (1.482E+014 days) Half-Life from Model Lake : 3.881E+016 hours (1.617E+015 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 2.55e-009 3.47 1000 Water 7.12 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 0.181 3.89e+004 0 Persistence Time: 6.37e+003 hr
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