Try beta.chemspider
6-(4-Ethyl-1-piperazinyl)-N-(2-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CCN1CCN(CC1)c2nc(c3cnn(c3n2)c4ccccc4)Nc5ccccc5C
InChI=1S/C24H27N7/c1-3-29-13-15-30(16-14-29)24-27-22(26-21-12-8-7-9-18(21)2)20-17-25-31(23(20)28-24)19-10-5-4-6-11-19/h4-12,17H,3,13-16H2,1-2H3,(H,26,27,28)
BKEOCQPHLORQOK-UHFFFAOYSA-N
CSID:18414925, http://www.chemspider.com/Chemical-Structure.18414925.html (accessed 20:12, May 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.32 (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): 2.69 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.003E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -15.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0892 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5879 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5031 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5931 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2330 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 ): 20.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 8.26E+007 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 = 500.7682 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.379 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 : 2.458E+005 Log Koc: 5.391 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 = 2.889 (BCF = 774.1) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 3.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.586E+014 hours (1.494E+013 days) Half-Life from Model Lake : 3.912E+015 hours (1.63E+014 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 2.84e-008 0.513 1000 Water 3.4 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.57 3.89e+004 0 Persistence Time: 8.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight