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N~6~-[2-(Diethylamino)ethyl]-N~4~-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CCN(CC)CCNc1nc(c2cnn(c2n1)c3ccccc3)Nc4cccc(c4)OC
InChI=1S/C24H29N7O/c1-4-30(5-2)15-14-25-24-28-22(27-18-10-9-13-20(16-18)32-3)21-17-26-31(23(21)29-24)19-11-7-6-8-12-19/h6-13,16-17H,4-5,14-15H2,1-3H3,(H2,25,27,28,29)
POUNIPAPKJBRRE-UHFFFAOYSA-N
CSID:21081307, http://www.chemspider.com/Chemical-Structure.21081307.html (accessed 23:20, Jun 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.69 (Adapted Stein & Brown method) Melting Pt (deg C): 253.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 2.844 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.963E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -17.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1293 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6847 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8024 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4956 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4873 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 22.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 7.28E+009 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 = 505.9046 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.222 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 : 1.35E+005 Log Koc: 5.130 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 = 2.765 (BCF = 582.7) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.61E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.66E+016 hours (1.942E+015 days) Half-Life from Model Lake : 5.084E+017 hours (2.118E+016 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 4.11e-010 0.507 1000 Water 3.58 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 5.44 3.89e+004 0 Persistence Time: 8.58e+003 hr
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