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N,N-Dibutyl-3-(2,4-dichlorophenyl)-1,5-dimethyl-1H-pyrazolo[4,3-b]pyridin-7-amine
CCCCN(CCCC)C1=C2C(=NC(=C1)C)C(=NN2C)C3=C(C=C(C=C3)Cl)Cl
InChI=1S/C22H28Cl2N4/c1-5-7-11-28(12-8-6-2)19-13-15(3)25-21-20(26-27(4)22(19)21)17-10-9-16(23)14-18(17)24/h9-10,13-14H,5-8,11-12H2,1-4H3
VLHIKSVDLITNMK-UHFFFAOYSA-N
CSID:8085629, http://www.chemspider.com/Chemical-Structure.8085629.html (accessed 15:55, May 21, 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) = 8.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.90 (Adapted Stein & Brown method) Melting Pt (deg C): 222.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-011 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 0.0001969 log Kow used: 8.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.634E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.28 (KowWin est) Log Kaw used: -8.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2493 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1262 (months ) Biowin4 (Primary Survey Model) : 3.0936 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2360 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5150 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): 1.02E-006 Pa (7.63E-009 mm Hg) Log Koa (Koawin est ): 17.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95 Octanol/air (Koa) model: 2.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.7877 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.67E+006 Log Koc: 6.565 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 = 3.056 (BCF = 1139) log Kow used: 8.28 (estimated) Volatilization from Water: Henry LC: 4.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.946E+007 hours (1.228E+006 days) Half-Life from Model Lake : 3.214E+008 hours (1.339E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0063 1.13 1000 Water 1.29 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 5.26e+003 hr
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