Try beta.chemspider
N-(3,4-Dimethylphenyl)-6-(4-methyl-1-piperazinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccc(cc1C)Nc2c3cnn(c3nc(n2)N4CCN(CC4)C)c5ccccc5
InChI=1S/C24H27N7/c1-17-9-10-19(15-18(17)2)26-22-21-16-25-31(20-7-5-4-6-8-20)23(21)28-24(27-22)30-13-11-29(3)12-14-30/h4-10,15-16H,11-14H2,1-3H3,(H,26,27,28)
UCWGUPBMTMJKEA-UHFFFAOYSA-N
CSID:21081079, http://www.chemspider.com/Chemical-Structure.21081079.html (accessed 21:08, May 9, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.31 (Adapted Stein & Brown method) Melting Pt (deg C): 249.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-013 (Modified Grain method) Subcooled liquid VP: 2.7E-010 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): 1.473 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.657E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -15.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1438 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5131 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4346 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6093 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5353 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 20.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 2.03E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 510.2729 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.092 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.06E+005 Log Koc: 5.314 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 = 3.125 (BCF = 1332) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 2.76E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.314E+014 hours (1.797E+013 days) Half-Life from Model Lake : 4.706E+015 hours (1.961E+014 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 2.21e-008 0.503 1000 Water 2.95 4.32e+003 1000 Soil 83.6 8.64e+003 1000 Sediment 13.4 3.89e+004 0 Persistence Time: 9.4e+003 hr
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