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N-(4-Butylphenyl)-1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CCCCc1ccc(cc1)Nc2c3cnn(c3ncn2)c4ccc(cc4C)C
InChI=1S/C23H25N5/c1-4-5-6-18-8-10-19(11-9-18)27-22-20-14-26-28(23(20)25-15-24-22)21-12-7-16(2)13-17(21)3/h7-15H,4-6H2,1-3H3,(H,24,25,27)
GWZVXHZPLPHPEX-UHFFFAOYSA-N
CSID:1508954, http://www.chemspider.com/Chemical-Structure.1508954.html (accessed 06:55, Apr 29, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.05 (Adapted Stein & Brown method) Melting Pt (deg C): 227.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-011 (Modified Grain method) Subcooled liquid VP: 4.46E-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): 0.0167 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.839E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -13.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.120 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6094 Biowin2 (Non-Linear Model) : 0.3547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3171 (weeks-months) Biowin4 (Primary Survey Model) : 3.2669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3503 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5113 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): 5.95E-007 Pa (4.46E-009 mm Hg) Log Koa (Koawin est ): 20.120 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04 Octanol/air (Koa) model: 3.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 392.1934 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.636 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.498E+005 Log Koc: 5.175 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 = 4.204 (BCF = 1.599e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 4.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.594E+012 hours (1.081E+011 days) Half-Life from Model Lake : 2.83E+013 hours (1.179E+012 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 4.78e-007 0.654 1000 Water 2.38 900 1000 Soil 44.2 1.8e+003 1000 Sediment 53.4 8.1e+003 0 Persistence Time: 3.72e+003 hr
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