Try beta.chemspider
1-methyl-6-(4-methylpiperazin-1-yl)-N-(m-tolyl)pyrazolo[4,5-e]pyrimidin-4-amine
Cc1cccc(c1)Nc2c3cnn(c3nc(n2)N4CCN(CC4)C)C
InChI=1S/C18H23N7/c1-13-5-4-6-14(11-13)20-16-15-12-19-24(3)17(15)22-18(21-16)25-9-7-23(2)8-10-25/h4-6,11-12H,7-10H2,1-3H3,(H,20,21,22)
ZDMVJTHNHMSYES-UHFFFAOYSA-N
CSID:12263467, http://www.chemspider.com/Chemical-Structure.12263467.html (accessed 20:06, Jul 6, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.12 (Adapted Stein & Brown method) Melting Pt (deg C): 206.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.92E-010 (Modified Grain method) Subcooled liquid VP: 5.8E-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): 138.1 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10560 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.225E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0027 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7341 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6080 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4568 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0796 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 15.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 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): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5343 Log Koc: 3.728 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 = 1.766 (BCF = 58.39) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.316E+010 hours (3.048E+009 days) Half-Life from Model Lake : 7.981E+011 hours (3.326E+010 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 6.23e-007 0.503 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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