N6,N6-diethyl-N4-(3-methoxyphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CCN(CC)c1nc(c2cnn(c2n1)C)Nc3cccc(c3)OC
InChI=1S/C17H22N6O/c1-5-23(6-2)17-20-15(14-11-18-22(3)16(14)21-17)19-12-8-7-9-13(10-12)24-4/h7-11H,5-6H2,1-4H3,(H,19,20,21)
RPBBQKAEDXXAGW-UHFFFAOYSA-N
CSID:12263449, http://www.chemspider.com/Chemical-Structure.12263449.html (accessed 14:44, Apr 19, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.19 (Adapted Stein & Brown method) Melting Pt (deg C): 195.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-009 (Modified Grain method) Subcooled liquid VP: 2.31E-007 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): 2.53 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.315E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -9.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2851 Biowin2 (Non-Linear Model) : 0.0291 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0300 (months ) Biowin4 (Primary Survey Model) : 3.0576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1646 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0820 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): 3.08E-005 Pa (2.31E-007 mm Hg) Log Koa (Koawin est ): 13.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0974 Octanol/air (Koa) model: 16.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.886 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 418.6725 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.394 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1669 Log Koc: 3.222 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 = 2.483 (BCF = 304.2) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 4.78E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.213E+008 hours (9.22E+006 days) Half-Life from Model Lake : 2.414E+009 hours (1.006E+008 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.000131 0.613 1000 Water 8.35 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.44 1.3e+004 0 Persistence Time: 2.94e+003 hr
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