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2,5-Dimethyl-3-phenyl-N-(2-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Cc1cc(n2c(n1)c(c(n2)C)c3ccccc3)NCc4ccccn4
InChI=1S/C20H19N5/c1-14-12-18(22-13-17-10-6-7-11-21-17)25-20(23-14)19(15(2)24-25)16-8-4-3-5-9-16/h3-12,22H,13H2,1-2H3
IMEWIAJMZWMQBP-UHFFFAOYSA-N
CSID:1516076, http://www.chemspider.com/Chemical-Structure.1516076.html (accessed 23:07, Apr 25, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.25 (Adapted Stein & Brown method) Melting Pt (deg C): 210.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-010 (Modified Grain method) Subcooled liquid VP: 3.41E-008 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): 188.7 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.315E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -14.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4398 Biowin2 (Non-Linear Model) : 0.0944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9944 (months ) Biowin4 (Primary Survey Model) : 3.1132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3496 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2877 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): 4.55E-006 Pa (3.41E-008 mm Hg) Log Koa (Koawin est ): 17.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.66 Octanol/air (Koa) model: 2.34E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.2649 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.167E+005 Log Koc: 5.067 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 = 1.951 (BCF = 89.27) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 7.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.507E+013 hours (6.28E+011 days) Half-Life from Model Lake : 1.644E+014 hours (6.851E+012 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 1.27e-008 1.2 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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