Try beta.chemspider
N-(4-methoxyphenyl)-1-methyl-6-(4-methyl-1-piperidyl)pyrazolo[4,5-e]pyrimidin-4-amine
CC1CCN(CC1)c2nc(c3cnn(c3n2)C)Nc4ccc(cc4)OC
InChI=1S/C19H24N6O/c1-13-8-10-25(11-9-13)19-22-17(16-12-20-24(2)18(16)23-19)21-14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22,23)
QJWAVZALGVSSPP-UHFFFAOYSA-N
CSID:12263734, http://www.chemspider.com/Chemical-Structure.12263734.html (accessed 12:49, Jun 10, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.85 (Adapted Stein & Brown method) Melting Pt (deg C): 209.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-010 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.3688 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.394E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -9.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2727 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9724 (months ) Biowin4 (Primary Survey Model) : 3.0200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2500 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4950 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): 5.24E-006 Pa (3.93E-008 mm Hg) Log Koa (Koawin est ): 14.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.573 Octanol/air (Koa) model: 138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.0331 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.691 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5538 Log Koc: 3.743 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 = 3.096 (BCF = 1248) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 3.71E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.963E+008 hours (1.234E+007 days) Half-Life from Model Lake : 3.232E+009 hours (1.347E+008 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.000463 0.723 1000 Water 6.51 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 17 1.3e+004 0 Persistence Time: 3.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight