Try beta.chemspider
3-Chloro-5-(4-methoxyphenyl)-N-(3-pyridinylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
COc1ccc(cc1)c2cc(n3c(n2)c(c(n3)C(=O)NCc4cccnc4)Cl)C(F)(F)F
InChI=1S/C21H15ClF3N5O2/c1-32-14-6-4-13(5-7-14)15-9-16(21(23,24)25)30-19(28-15)17(22)18(29-30)20(31)27-11-12-3-2-8-26-10-12/h2-10H,11H2,1H3,(H,27,31)
YCEAOFPNIVBOHO-UHFFFAOYSA-N
CSID:948470, http://www.chemspider.com/Chemical-Structure.948470.html (accessed 04:31, May 7, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.96 (Adapted Stein & Brown method) Melting Pt (deg C): 261.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-013 (Modified Grain method) Subcooled liquid VP: 5.47E-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): 3.194 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.683E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -17.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0123 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1325 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2965 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2608 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): 7.29E-009 Pa (5.47E-011 mm Hg) Log Koa (Koawin est ): 22.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 411 Octanol/air (Koa) model: 8.51E+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 = 22.9058 E-12 cm3/molecule-sec Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.603 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 : 7.04E+004 Log Koc: 4.848 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 = 2.811 (BCF = 647.1) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.56E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.915E+016 hours (2.048E+015 days) Half-Life from Model Lake : 5.362E+017 hours (2.234E+016 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 1.18e-009 11.2 1000 Water 3.51 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 6.18 3.89e+004 0 Persistence Time: 8.66e+003 hr
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