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3-Phenyl-5-propyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CCCc1cc(n2c(n1)c(cn2)c3ccccc3)NCc4cccnc4
InChI=1S/C21H21N5/c1-2-7-18-12-20(23-14-16-8-6-11-22-13-16)26-21(25-18)19(15-24-26)17-9-4-3-5-10-17/h3-6,8-13,15,23H,2,7,14H2,1H3
HFJMSYUTXMDYSH-UHFFFAOYSA-N
CSID:4091289, http://www.chemspider.com/Chemical-Structure.4091289.html (accessed 14:10, Apr 23, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.86 (Adapted Stein & Brown method) Melting Pt (deg C): 216.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-010 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 66.12 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.087E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3785 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0383 (months ) Biowin4 (Primary Survey Model) : 3.1615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4719 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1851 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): 2.32E-006 Pa (1.74E-008 mm Hg) Log Koa (Koawin est ): 18.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 4.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.4579 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.515E+005 Log Koc: 5.401 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 = 2.286 (BCF = 193) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.602E+012 hours (4.001E+011 days) Half-Life from Model Lake : 1.047E+014 hours (4.364E+012 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 3.91e-008 1.19 1000 Water 8.64 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.93 1.3e+004 0 Persistence Time: 2.9e+003 hr
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