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(3,6-Dicyclopropyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl){4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}methanone
Cc1c(cn(n1)C)CN2CCN(CC2)C(=O)c3cc(nc4c3c(nn4c5ccccc5)C6CC6)C7CC7
InChI=1S/C29H33N7O/c1-19-22(17-33(2)31-19)18-34-12-14-35(15-13-34)29(37)24-16-25(20-8-9-20)30-28-26(24)27(21-10-11-21)32-36(28)23-6-4-3-5-7-23/h3-7,16-17,20-21H,8-15,18H2,1-2H3
YELLEBDVOCBSFW-UHFFFAOYSA-N
CSID:12543946, http://www.chemspider.com/Chemical-Structure.12543946.html (accessed 05:25, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.59 (Adapted Stein & Brown method) Melting Pt (deg C): 293.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.67E-016 (Modified Grain method) Subcooled liquid VP: 8.47E-013 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): 0.7966 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.098E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -22.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8086 Biowin2 (Non-Linear Model) : 0.4924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5923 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5386 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8380 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): 1.13E-010 Pa (8.47E-013 mm Hg) Log Koa (Koawin est ): 25.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+004 Octanol/air (Koa) model: 1.96E+013 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 = 297.7322 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.866 Min 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 : 2.938E+006 Log Koc: 6.468 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 = 1.988 (BCF = 97.38) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 9.44E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.381E+021 hours (5.753E+019 days) Half-Life from Model Lake : 1.506E+022 hours (6.276E+020 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 3.89e-012 0.862 1000 Water 4.83 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.511 3.89e+004 0 Persistence Time: 7.56e+003 hr
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