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N,N'-Dibenzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
n1c(c3c(nc1NCc2ccccc2)n(nc3)C)NCc4ccccc4
InChI=1S/C20H20N6/c1-26-19-17(14-23-26)18(21-12-15-8-4-2-5-9-15)24-20(25-19)22-13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H2,21,22,24,25)
HLODUTUGQMIMSR-UHFFFAOYSA-N
CSID:5551677, http://www.chemspider.com/Chemical-Structure.5551677.html (accessed 18:59, Jul 5, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.90 (Adapted Stein & Brown method) Melting Pt (deg C): 217.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 4.903 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.183E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -11.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3723 Biowin2 (Non-Linear Model) : 0.1093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2122 (months ) Biowin4 (Primary Survey Model) : 3.1438 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6485 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4272 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 15.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.1985 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.767E+005 Log Koc: 5.247 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 = 2.127 (BCF = 133.9) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 5.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.873E+010 hours (7.806E+008 days) Half-Life from Model Lake : 2.044E+011 hours (8.515E+009 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 2.44e-005 1.13 1000 Water 8.93 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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