Try beta.chemspider
N-(4-Methoxybenzyl)-5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
COc1ccc(cc1)CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C22H16F3N5O4/c1-34-16-8-2-13(3-9-16)12-26-21(31)18-11-20-27-17(10-19(22(23,24)25)29(20)28-18)14-4-6-15(7-5-14)30(32)33/h2-11H,12H2,1H3,(H,26,31)
DEVRHKJWRXNDCK-UHFFFAOYSA-N
CSID:1142942, http://www.chemspider.com/Chemical-Structure.1142942.html (accessed 03:31, Jul 4, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.50 (Adapted Stein & Brown method) Melting Pt (deg C): 276.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-014 (Modified Grain method) Subcooled liquid VP: 8.13E-012 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): 0.02784 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.052E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -17.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0397 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3626 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0674 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4770 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8091 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-009 Pa (8.13E-012 mm Hg) Log Koa (Koawin est ): 22.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+003 Octanol/air (Koa) model: 4.8E+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 = 34.7746 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.691 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 : 4.811E+004 Log Koc: 4.682 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 = 3.089 (BCF = 1229) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+016 hours (5.093E+014 days) Half-Life from Model Lake : 1.333E+017 hours (5.556E+015 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 3.28e-008 7.38 1000 Water 3.03 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 12.3 3.89e+004 0 Persistence Time: 9.28e+003 hr
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