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N~6~-(3-Isopropoxypropyl)-N~4~-(3-methoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CC(C)OCCCNc1nc(c2cnn(c2n1)c3ccccc3)Nc4cccc(c4)OC
InChI=1S/C24H28N6O2/c1-17(2)32-14-8-13-25-24-28-22(27-18-9-7-12-20(15-18)31-3)21-16-26-30(23(21)29-24)19-10-5-4-6-11-19/h4-7,9-12,15-17H,8,13-14H2,1-3H3,(H2,25,27,28,29)
LQSLWMYVRZXHSO-UHFFFAOYSA-N
CSID:21081306, http://www.chemspider.com/Chemical-Structure.21081306.html (accessed 16:37, Apr 26, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.47 (Adapted Stein & Brown method) Melting Pt (deg C): 250.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-013 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 0.1145 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.907E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -16.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0132 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9287 (months ) Biowin4 (Primary Survey Model) : 3.0792 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5123 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8615 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): 2.99E-008 Pa (2.24E-010 mm Hg) Log Koa (Koawin est ): 21.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 100 Octanol/air (Koa) model: 6.53E+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 = 434.7108 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.715 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 : 1.579E+004 Log Koc: 4.198 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 = 3.109 (BCF = 1285) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 8.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.487E+015 hours (6.195E+013 days) Half-Life from Model Lake : 1.622E+016 hours (6.758E+014 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 2.18e-008 0.59 1000 Water 6.35 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 17.4 1.3e+004 0 Persistence Time: 3.44e+003 hr
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