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N-(3-Bromophenyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1nc(c2cnn(c2n1)c3ccccc3)Nc4cccc(c4)Br
InChI=1S/C18H14BrN5/c1-12-21-17(23-14-7-5-6-13(19)10-14)16-11-20-24(18(16)22-12)15-8-3-2-4-9-15/h2-11H,1H3,(H,21,22,23)
VSHCRCLWNIDHEU-UHFFFAOYSA-N
CSID:191484, http://www.chemspider.com/Chemical-Structure.191484.html (accessed 15:59, Apr 24, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.75 (Adapted Stein & Brown method) Melting Pt (deg C): 214.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-010 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 0.3999 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.665E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -14.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4052 Biowin2 (Non-Linear Model) : 0.0266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0351 (months ) Biowin4 (Primary Survey Model) : 2.9736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2864 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5496 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 19.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 4.84E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.7805 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.037 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.378E+004 Log Koc: 4.139 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 = 2.912 (BCF = 816.3) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 6.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+013 hours (7.824E+011 days) Half-Life from Model Lake : 2.048E+014 hours (8.535E+012 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 1.49e-008 0.868 1000 Water 7.2 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.21e+003 hr
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