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6-Amino-1-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile
Cc1c2c(c(c(nc2n(n1)c3ccc(cc3)Cl)N)C#N)c4ccc(c(c4)OC)OC
InChI=1S/C22H18ClN5O2/c1-12-19-20(13-4-9-17(29-2)18(10-13)30-3)16(11-24)21(25)26-22(19)28(27-12)15-7-5-14(23)6-8-15/h4-10H,1-3H3,(H2,25,26)
QVNLKEJYIXGFEU-UHFFFAOYSA-N
CSID:4073518, http://www.chemspider.com/Chemical-Structure.4073518.html (accessed 21:04, May 5, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.36 (Adapted Stein & Brown method) Melting Pt (deg C): 266.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-014 (Modified Grain method) Subcooled liquid VP: 2.92E-011 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): 0.2206 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.845 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -19.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7570 Biowin2 (Non-Linear Model) : 0.9449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6563 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9888 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1266 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6869 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): 3.89E-009 Pa (2.92E-011 mm Hg) Log Koa (Koawin est ): 23.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 771 Octanol/air (Koa) model: 1.17E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.3275 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.985 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.226E+005 Log Koc: 5.348 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 = 2.685 (BCF = 483.7) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.3E+017 hours (3.875E+016 days) Half-Life from Model Lake : 1.015E+019 hours (4.227E+017 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 1.17e-010 1.97 1000 Water 3.68 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.38 3.89e+004 0 Persistence Time: 8.47e+003 hr
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