Try beta.chemspider
N-(4-Ethoxyphenyl)-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CCOc1ccc(cc1)Nc2cc(nc3n2nc(c3c4ccccc4)C)C
InChI=1S/C22H22N4O/c1-4-27-19-12-10-18(11-13-19)24-20-14-15(2)23-22-21(16(3)25-26(20)22)17-8-6-5-7-9-17/h5-14,24H,4H2,1-3H3
CUSHEAUHOXGSHY-UHFFFAOYSA-N
CSID:3475731, http://www.chemspider.com/Chemical-Structure.3475731.html (accessed 13:10, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.46 (Adapted Stein & Brown method) Melting Pt (deg C): 219.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.91E-011 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.1189 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.931E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -12.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7125 Biowin2 (Non-Linear Model) : 0.7709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0863 (months ) Biowin4 (Primary Survey Model) : 3.1672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1018 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7970 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): 1.57E-006 Pa (1.18E-008 mm Hg) Log Koa (Koawin est ): 17.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91 Octanol/air (Koa) model: 1.31E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.6037 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.879 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.847E+004 Log Koc: 4.267 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 = 3.507 (BCF = 3211) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.398E+010 hours (3.499E+009 days) Half-Life from Model Lake : 9.161E+011 hours (3.817E+010 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 4.68e-006 0.763 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 4.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight