Try beta.chemspider
1-(2,4-Dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccc(c(c1)C)n2c3c(cn2)c(ncn3)NCc4ccc(cc4)OC
InChI=1S/C21H21N5O/c1-14-4-9-19(15(2)10-14)26-21-18(12-25-26)20(23-13-24-21)22-11-16-5-7-17(27-3)8-6-16/h4-10,12-13H,11H2,1-3H3,(H,22,23,24)
BXNLCPFQLKXRGP-UHFFFAOYSA-N
CSID:2212448, http://www.chemspider.com/Chemical-Structure.2212448.html (accessed 17:17, May 23, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.90 (Adapted Stein & Brown method) Melting Pt (deg C): 221.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-011 (Modified Grain method) Subcooled liquid VP: 8.58E-009 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): 1.496 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -15.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.3544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0621 (months ) Biowin4 (Primary Survey Model) : 3.1608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2180 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9530 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): 1.14E-006 Pa (8.58E-009 mm Hg) Log Koa (Koawin est ): 20.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 2.77E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.4799 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.305E+004 Log Koc: 4.919 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 = 2.510 (BCF = 323.5) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 3.2E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.469E+014 hours (1.445E+013 days) Half-Life from Model Lake : 3.784E+015 hours (1.577E+014 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 2.24e-009 1.05 1000 Water 8.26 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.74 1.3e+004 0 Persistence Time: 2.97e+003 hr
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