Try beta.chemspider
N-(4-Ethoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CCOc1ccc(cc1)Nc2cc(nc3n2ncc3c4ccccc4)C
InChI=1S/C21H20N4O/c1-3-26-18-11-9-17(10-12-18)24-20-13-15(2)23-21-19(14-22-25(20)21)16-7-5-4-6-8-16/h4-14,24H,3H2,1-2H3
IQSSVEQGXBETOX-UHFFFAOYSA-N
CSID:1541263, http://www.chemspider.com/Chemical-Structure.1541263.html (accessed 03:25, Apr 30, 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): 502.86 (Adapted Stein & Brown method) Melting Pt (deg C): 213.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-010 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 0.4242 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.425E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -12.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6645 Biowin2 (Non-Linear Model) : 0.6975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1921 (months ) Biowin4 (Primary Survey Model) : 3.2559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0933 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5206 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): 3.09E-006 Pa (2.32E-008 mm Hg) Log Koa (Koawin est ): 17.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.97 Octanol/air (Koa) model: 4.2E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.4677 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.888 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.117E+004 Log Koc: 4.048 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 = 3.085 (BCF = 1217) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.131E+010 hours (3.805E+009 days) Half-Life from Model Lake : 9.961E+011 hours (4.15E+010 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 2.6e-006 0.763 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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