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7-(Difluoromethyl)-5-phenyl-N-(1-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CC(c1ccccc1)NC(=O)c2cnn3c2nc(cc3C(F)F)c4ccccc4
InChI=1S/C22H18F2N4O/c1-14(15-8-4-2-5-9-15)26-22(29)17-13-25-28-19(20(23)24)12-18(27-21(17)28)16-10-6-3-7-11-16/h2-14,20H,1H3,(H,26,29)
SYSNGQRLGPAVBG-UHFFFAOYSA-N
CSID:2218631, http://www.chemspider.com/Chemical-Structure.2218631.html (accessed 13:03, May 11, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.24 (Adapted Stein & Brown method) Melting Pt (deg C): 243.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-012 (Modified Grain method) Subcooled liquid VP: 5.89E-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): 0.9012 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -13.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0271 Biowin2 (Non-Linear Model) : 0.9765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3218 (weeks-months) Biowin4 (Primary Survey Model) : 3.4968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2144 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4540 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): 7.85E-008 Pa (5.89E-010 mm Hg) Log Koa (Koawin est ): 18.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.2 Octanol/air (Koa) model: 3.12E+005 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 = 36.4941 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.845E+004 Log Koc: 4.835 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 = 2.526 (BCF = 335.9) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 2.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.892E+012 hours (1.622E+011 days) Half-Life from Model Lake : 4.246E+013 hours (1.769E+012 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 5.2e-006 7.03 1000 Water 10.7 900 1000 Soil 85.4 1.8e+003 1000 Sediment 3.92 8.1e+003 0 Persistence Time: 1.92e+003 hr
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