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2-[4-(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide
Cn1c2c(cn1)c(ncn2)N3CCN(CC3)CC(=O)Nc4cccc(c4)S(=O)(=O)N5CCCCC5
InChI=1S/C23H30N8O3S/c1-28-22-20(15-26-28)23(25-17-24-22)30-12-10-29(11-13-30)16-21(32)27-18-6-5-7-19(14-18)35(33,34)31-8-3-2-4-9-31/h5-7,14-15,17H,2-4,8-13,16H2,1H3,(H,27,32)
OEIIEPOWDCIRHL-UHFFFAOYSA-N
CSID:11795653, http://www.chemspider.com/Chemical-Structure.11795653.html (accessed 21:50, May 31, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.98 (Adapted Stein & Brown method) Melting Pt (deg C): 317.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-017 (Modified Grain method) Subcooled liquid VP: 3.79E-014 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): 8.203 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.560E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -21.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3098 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5335 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7578 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5376 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5878 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): 5.05E-012 Pa (3.79E-014 mm Hg) Log Koa (Koawin est ): 23.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E+005 Octanol/air (Koa) model: 9.16E+010 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 = 343.6486 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.410 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 : 2.134E+004 Log Koc: 4.329 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 = 1.058 (BCF = 11.43) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 1.25E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.046E+020 hours (4.358E+018 days) Half-Life from Model Lake : 1.141E+021 hours (4.754E+019 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 2.61e-009 0.747 1000 Water 16.4 4.32e+003 1000 Soil 83.5 8.64e+003 1000 Sediment 0.0996 3.89e+004 0 Persistence Time: 3.89e+003 hr
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