Try beta.chemspider
N~4~-(3-Chlorophenyl)-N~6~-(3-methylbutyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
Clc1cccc(c1)Nc2nc(nc3c2cnn3c4ccccc4)NCCC(C)C
InChI=1S/C22H23ClN6/c1-15(2)11-12-24-22-27-20(26-17-8-6-7-16(23)13-17)19-14-25-29(21(19)28-22)18-9-4-3-5-10-18/h3-10,13-15H,11-12H2,1-2H3,(H2,24,26,27,28)
JMOZGAGERJRYFX-UHFFFAOYSA-N
CSID:6847101, http://www.chemspider.com/Chemical-Structure.6847101.html (accessed 03:01, May 20, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.85 (Adapted Stein & Brown method) Melting Pt (deg C): 237.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.01212 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.779E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -13.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0320 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8454 (months ) Biowin4 (Primary Survey Model) : 2.8834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6765 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1310 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 19.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 1.3E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.3008 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.969 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 : 1.941E+005 Log Koc: 5.288 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 = 4.132 (BCF = 1.356e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 8.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+012 hours (5.611E+010 days) Half-Life from Model Lake : 1.469E+013 hours (6.121E+011 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 2.42e-006 0.799 1000 Water 1.86 1.44e+003 1000 Soil 46.8 2.88e+003 1000 Sediment 51.4 1.3e+004 0 Persistence Time: 5.62e+003 hr
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