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N~6~-(3-Ethoxypropyl)-N~4~-(3-methylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CCOCCCNc1nc(c2cnn(c2n1)c3ccccc3)Nc4cccc(c4)C
InChI=1S/C23H26N6O/c1-3-30-14-8-13-24-23-27-21(26-18-10-7-9-17(2)15-18)20-16-25-29(22(20)28-23)19-11-5-4-6-12-19/h4-7,9-12,15-16H,3,8,13-14H2,1-2H3,(H2,24,26,27,28)
KXBKLRIZHIOJLO-UHFFFAOYSA-N
CSID:21081040, http://www.chemspider.com/Chemical-Structure.21081040.html (accessed 11:05, May 13, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.81 (Adapted Stein & Brown method) Melting Pt (deg C): 242.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-012 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 0.1601 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.733E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -15.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0762 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9783 (months ) Biowin4 (Primary Survey Model) : 2.9769 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4775 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0603 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): 8.07E-008 Pa (6.05E-010 mm Hg) Log Koa (Koawin est ): 20.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.2 Octanol/air (Koa) model: 5.22E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 428.0221 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.992 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.324E+004 Log Koc: 4.366 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 = 3.146 (BCF = 1401) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+014 hours (4.256E+012 days) Half-Life from Model Lake : 1.114E+015 hours (4.643E+013 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 1.07e-007 0.6 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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