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N~6~-Butyl-N~4~-(3-chloro-4-methylphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CCCCNC1=NC(=C2C=NN(C2=N1)C)NC3=CC(=C(C=C3)C)Cl
InChI=1S/C17H21ClN6/c1-4-5-8-19-17-22-15(13-10-20-24(3)16(13)23-17)21-12-7-6-11(2)14(18)9-12/h6-7,9-10H,4-5,8H2,1-3H3,(H2,19,21,22,23)
QJTFNBPCUDLPCZ-UHFFFAOYSA-N
CSID:5551627, http://www.chemspider.com/Chemical-Structure.5551627.html (accessed 16:16, May 15, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.25 (Adapted Stein & Brown method) Melting Pt (deg C): 203.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 8.63E-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): 0.2466 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.279 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.061E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -9.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0966 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1841 (months ) Biowin4 (Primary Survey Model) : 3.1686 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3996 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2742 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): 1.15E-005 Pa (8.63E-008 mm Hg) Log Koa (Koawin est ): 14.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.261 Octanol/air (Koa) model: 217 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.0656 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.646 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8899 Log Koc: 3.949 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 = 3.295 (BCF = 1974) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 4.28E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.54E+008 hours (1.058E+007 days) Half-Life from Model Lake : 2.771E+009 hours (1.155E+008 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000227 0.755 1000 Water 5.41 1.44e+003 1000 Soil 69.8 2.88e+003 1000 Sediment 24.8 1.3e+004 0 Persistence Time: 3.73e+003 hr
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