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N~6~-Butyl-N~4~-(3-methoxyphenyl)-N~6~-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CCCCN(C)c1nc(c2cnn(c2n1)c3ccccc3)Nc4cccc(c4)OC
InChI=1S/C23H26N6O/c1-4-5-14-28(2)23-26-21(25-17-10-9-13-19(15-17)30-3)20-16-24-29(22(20)27-23)18-11-7-6-8-12-18/h6-13,15-16H,4-5,14H2,1-3H3,(H,25,26,27)
LTGQLKKEGLVYPV-UHFFFAOYSA-N
CSID:21081324, http://www.chemspider.com/Chemical-Structure.21081324.html (accessed 02:23, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.39 (Adapted Stein & Brown method) Melting Pt (deg C): 238.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.03031 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.820E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4853 Biowin2 (Non-Linear Model) : 0.2798 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1822 (months ) Biowin4 (Primary Survey Model) : 3.2217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3009 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5532 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (Koawin est ): 19.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: 3.85E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 415.5076 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.534 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 : 6.853E+004 Log Koc: 4.836 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 = 3.798 (BCF = 6283) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+012 hours (4.532E+010 days) Half-Life from Model Lake : 1.186E+013 hours (4.944E+011 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 3.73e-006 0.618 1000 Water 2.83 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.95e+003 hr
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