Try beta.chemspider
N-[(4-Fluorobenzoyl)oxy]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboximidamide
Cc1cc(n2c(n1)c(cn2)/C(=N/OC(=O)c3ccc(cc3)F)/N)C(F)(F)F
InChI=1S/C16H11F4N5O2/c1-8-6-12(16(18,19)20)25-14(23-8)11(7-22-25)13(21)24-27-15(26)9-2-4-10(17)5-3-9/h2-7H,1H3,(H2,21,24)
GFFVMKAPZFZZPC-UHFFFAOYSA-N
CSID:12554123, http://www.chemspider.com/Chemical-Structure.12554123.html (accessed 00:26, Jul 8, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.19 (Adapted Stein & Brown method) Melting Pt (deg C): 185.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 7.67E-007 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): 44.36 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 652.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.821E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -12.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7097 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3618 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2619 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1083 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): 0.000102 Pa (7.67E-007 mm Hg) Log Koa (Koawin est ): 14.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6226 E-12 cm3/molecule-sec Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.267E+004 Log Koc: 4.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.748E-001 L/mol-sec Kb Half-Life at pH 8: 29.193 days Kb Half-Life at pH 7: 291.932 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.062 (BCF = 11.54) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 9.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+011 hours (5.264E+009 days) Half-Life from Model Lake : 1.378E+012 hours (5.742E+010 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 7.69e-008 12.4 1000 Water 16.2 4.32e+003 1000 Soil 83.7 8.64e+003 1000 Sediment 0.0999 3.89e+004 0 Persistence Time: 3.92e+003 hr
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